Polyphenols for Toxicity on T. Piryformis (A. O. Aptula et al; Chem. Res. To
  ASA basis set: Huzinaga
            3
           23
            1        1,3,5-trihydroxybenzene         !1
           15
           66
            1
            6
           5.58340200000
           2.14426737870             -1.47102838057            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.81218779490             0.850048458887             0.817675014839             0.103490731370
            2
            6
           6.32260500000
          -2.16732903035              1.47317092354            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31689454082             0.962588872591             0.925929413142             0.117192173448
            3
            6
           6.32260500000
         -0.192138953649             -2.61354739375            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31689454082             0.962588872591             0.925929413142             0.117192173448
            4
            6
           6.32260500000
           2.35946797684              1.14037647496            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31689454082             0.962588872591             0.925929413142             0.117192173448
            5
            6
           5.58340200000
          0.201814110422              2.59250432093            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.81218779490             0.850048458887             0.817675014839             0.103490731370
            6
            6
           5.58340200000
          -2.34608165364             -1.12147583098            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.81218779490             0.850048458887             0.817675014839             0.103490731370
            7
            1
          0.745870000000
           4.20713103748              1.95886473300            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339191784933             0.368853161264           3.782505380003E-02
            8
            1
          0.745870000000
          -3.79999209872              2.66404998956            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339191784933             0.368853161264           3.782505380003E-02
            9
            8
           8.74816300000
           4.35519892865             -2.81519926385            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59905396682             0.928842720363              1.09044279790             0.129823514893
           10
            1
          0.599959000000
           4.09258486499             -4.61859296790            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.272837309580             0.296696171958           3.042551845873E-02
           11
            8
           8.74816300000
          -4.61563346806             -2.36411328840            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59905396682             0.928842720363              1.09044279790             0.129823514893
           12
            1
          0.599959000000
          -6.04611137128             -1.23498602490            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.272837309580             0.296696171958           3.042551845873E-02
           13
            1
          0.745870000000
         -0.407138945920             -4.62291471780            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339191784933             0.368853161264           3.782505380003E-02
           14
            8
           8.74816300000
          0.260434689628              5.17931245238            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59905396682             0.928842720363              1.09044279790             0.129823514893
           15
            1
          0.599959000000
           1.95352634178              5.85357910218            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.272837309580             0.296696171958           3.042551845873E-02
           477.799957687
            2        2-(2-hydroxyethyl)resorcinol            !2
           21
           82
            1
            6
           5.60271000000
          -1.58151846483             -2.25631569025             0.198803964191
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.82537074715             0.852988017179             0.820502622306             0.103848613364
            2
            6
           6.29118100000
          -3.85975921506              2.41506085982            -0.336498313014
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29543912900             0.957804706455             0.921327448307             0.116609716239
            3
            6
           6.15424600000
         -0.152551246432          -9.388463578353E-02           0.552030286633
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.20194381275             0.936956953469             0.901273666015             0.114071567759
            4
            6
           6.25984600000
          -4.13373113735             -2.10357563946            -0.392088145110
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27404448384             0.953034090178             0.916738517295             0.116028908684
            5
            6
           6.21635200000
          -5.25701913089             0.222333789325            -0.651400279071
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24434801994             0.946412319496             0.910368931674             0.115222728890
            6
            6
           5.58635100000
          -1.32929402230              2.23583274492             0.252640045569
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.81420128807             0.850497431199             0.818106888385             0.103545392339
            7
            1
          0.738117000000
          -5.16447717784             -3.82321723032            -0.634240528541
            3
          0.549160553236             0.163751308505              2.87196102381
          0.335666031238             0.365019090233           3.743187852536E-02
            8
            1
          0.770561000000
          -4.73526344373              4.22924560295            -0.553965862115
            3
          0.549160553236             0.163751308505              2.87196102381
          0.350420262230             0.381063537609           3.907720015713E-02
            9
            8
           8.75418300000
         -0.606027622638             -4.65211900105             0.400630297457
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60359506932             0.929481898346              1.09119318009             0.129912852227
           10
            1
          0.592387000000
           1.16790249348             -4.69746381984             0.798458643042
            3
          0.549160553236             0.163751308505              2.87196102381
          0.269393867432             0.292951610390           3.004152217603E-02
           11
            8
           8.74932000000
          0.186714581816              4.33117578032             0.559280039194
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59992673353             0.928965565700              1.09058701587             0.129840684876
           12
            1
          0.601537000000
         -0.732785268108              5.89826848056             0.428990005393
            3
          0.549160553236             0.163751308505              2.87196102381
          0.273554920741             0.297476536215           3.050554304062E-02
           13
            1
          0.751218000000
          -7.22578760706             0.345270659514             -1.10828664107
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341623841010             0.371497893866           3.809626512066E-02
           14
            6
           6.43877400000
           2.62670268609            -0.165414911653              1.19530928517
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.39621142395             0.980275093182             0.942942067578             0.119345415284
           15
            1
          0.795832000000
           3.15136851472             -1.89068324616              2.16504111380
            3
          0.549160553236             0.163751308505              2.87196102381
          0.361912500284             0.393560739854           4.035875985866E-02
           16
            1
          0.722005000000
           3.08909229997              1.38318472302              2.43774368386
            3
          0.549160553236             0.163751308505              2.87196102381
          0.328338939333             0.357051264561           3.661479610239E-02
           17
            6
           6.05744400000
           4.25589716430           7.545214024053E-02           -1.17938892173
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.13585016538             0.922219273661             0.887097259446             0.112277301508
           18
            1
          0.817913000000
           3.75830536988             -1.38328850843             -2.53257954176
            3
          0.549160553236             0.163751308505              2.87196102381
          0.371954054178             0.404480399652           4.147854616587E-02
           19
            1
          0.788344000000
           3.91237992880              1.90563823960             -2.02583023129
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358507257969             0.389857718588           3.997902343964E-02
           20
            8
           8.68747200000
           6.83932933339            -0.192134899934            -0.348196034783
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.55327256285             0.922398808248              1.08287777381             0.128922855070
           21
            1
          0.624206000000
           8.00677474821             0.160738121426             -1.70549259209
            3
          0.549160553236             0.163751308505              2.87196102381
          0.283863873471             0.308686978132           3.165514839355E-02
           549.372833757
            3                resorcinol                      !3
           14
           58
            1
            6
           5.59861300000
           2.27358284004            -0.530522056538            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.82257343229             0.852364266903             0.819902627082             0.103772673726
            2
            6
           6.30587400000
          -2.29367616761              2.02374492297            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.30547109074             0.960041651243             0.923479200768             0.116882057245
            3
            6
           6.30815000000
        3.627843275376E-02           -1.86076204558            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.30702507869             0.960388162258             0.923812515176             0.116924243873
            4
            6
           6.27235100000
           2.25318577345              2.09271760750            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28258254153             0.954937921566             0.918569842723             0.116260694179
            5
            6
           6.21018800000
       -2.737051998339E-02            3.34137852966            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24013941637             0.945473877539             0.909466229559             0.115108476528
            6
            6
           5.60287600000
          -2.24718510679            -0.583786723505            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.82548408722             0.853013289950             0.820526932584             0.103851690244
            7
            1
          0.737956000000
           4.01527279633              3.07903110200            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.335592814890             0.364939471320           3.742371378665E-02
            8
            1
          0.768924000000
          -4.05608197009              3.02259350439            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349675820234             0.380253996234           3.899418352814E-02
            9
            8
           8.74643100000
           4.58999392055             -1.69554604023            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59774745693             0.928658823974              1.09022690722             0.129797811860
           10
            1
          0.603052000000
           4.47444401268             -3.51419760662            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.274243882027             0.298225745246           3.058237272475E-02
           11
            8
           8.74723700000
          -4.39276328942             -2.04352793434            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59835545171             0.928744401624              1.09032737367             0.129809772971
           12
            1
          0.603879000000
          -5.92302525138             -1.05456228301            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.274619968485             0.298634719416           3.062431209689E-02
           13
            1
          0.744568000000
       -8.287150099893E-04           -3.88310695188            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338599687511             0.368209286572           3.775902591306E-02
           14
            1
          0.749901000000
       -5.651743265375E-02            5.36621262456            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341024922189             0.370846601264           3.802947654376E-02
           387.112393377
            4                5-methylresorcinol              !4
           17
           66
            1
            6
           5.59017800000
          -1.58085792681             -2.11696343869           1.466241885589E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.81681425463             0.851080075159             0.818667342796             0.103616327412
            2
            6
           6.29552100000
           1.45787508026              2.12289768012          -1.352175594263E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29840235733             0.958465452414             0.921963030263             0.116690159986
            3
            6
           6.31372200000
          -2.66614107636             0.244372372481           2.472839369530E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.31082948152             0.961236474813             0.924628520397             0.117027523264
            4
            6
           6.26737600000
           1.03068308856             -2.38369050838          -9.559560600475E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27918575328             0.954180499643             0.917841266633             0.116168480437
            5
            6
           6.04530600000
           2.55106072830            -0.271282837100          -2.366102626351E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.12756268484             0.920371316413             0.885319680234             0.112052318514
            6
            6
           5.59366000000
          -1.13366005418              2.36694426181           1.051466945429E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.81919166502             0.851610194383             0.819177272836             0.103680867764
            7
            1
          0.744535000000
           1.80721804211             -4.24898527366          -1.676190342470E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.338584680434             0.368192967168           3.775735239519E-02
            8
            1
          0.776360000000
           2.64003581787              3.77099512032          -2.448626805714E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353057415033             0.383931302075           3.937128288869E-02
            9
            8
           8.74854900000
          -2.98251710325             -4.29835953766           2.766277365667E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59934514050             0.928883704201              1.09049091211             0.129829243168
           10
            1
          0.603469000000
          -4.77850190893             -3.98985753152           4.432048908641E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.274433516916             0.298431963177           3.060351990514E-02
           11
            8
           8.74877000000
          -2.33913155254              4.66500822288           2.169538830823E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59951184875             0.928907169040              1.09051845936             0.129832522827
           12
            1
          0.604620000000
          -1.18123022573              6.07179652550           1.095588163945E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.274956945589             0.299001164229           3.066189018002E-02
           13
            1
          0.747035000000
          -4.67150301527             0.504477476511           4.332807694785E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.339721580245             0.369429285699           3.788413405218E-02
           14
            6
           6.58870800000
           5.40471678366            -0.517034992450          -5.012861683235E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.49858208701              1.00310188689             0.964899520341             0.122124505759
           15
            1
          0.779749000000
           5.97284859968             -2.48108488304          -5.539802562015E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.354598596417             0.385607255476           3.954314810291E-02
           16
            1
          0.776221000000
           6.20113109802             0.384006928689              1.65998330741
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352994203403             0.383862562765           3.936423382856E-02
           17
            1
          0.776221000000
           6.20113109802             0.384006928689             -1.65998330741
            3
          0.549160553236             0.163751308505              2.87196102381
          0.352994203403             0.383862562765           3.936423382856E-02
           423.384580632
            5                2-nitroresorcinol               !5
           16
           80
            1
            6
           5.50716400000
         -0.674113071407             -2.36311301230            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.76013466079             0.838441557860             0.806510153742             0.102077627607
            2
            6
           6.31017600000
          -3.74670894832              1.89904811022            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.30840837376             0.960696611870             0.924109217720             0.116961796645
            3
            6
           5.78057000000
          0.409405972396           6.559137360577E-02          0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.94680848729             0.880066421868             0.846549766707             0.107145324129
            4
            6
           6.27658600000
          -3.28842324362             -2.60483584536            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28547407886             0.955582681736             0.919190047697             0.116339191705
            5
            6
           6.18347000000
          -4.79088059303            -0.501883794367            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22189712726             0.941406179257             0.905553446449             0.114613247032
            6
            6
           5.51874000000
          -1.16658242632              2.21066904813            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.76803842375             0.840203953073             0.808205429484             0.102292193691
            7
            1
          0.716299000000
          -4.04273428782             -4.47560481122            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.325744079204             0.354229491144           3.632542964847E-02
            8
            1
          0.751668000000
          -4.94316942605              3.53122349430            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341828482976             0.371720431202           3.811908581892E-02
            9
            8
           8.77476000000
          0.655676831703             -4.51305546391            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61911704044             0.931666676642              1.09375806616             0.130218216733
           10
            1
          0.539761000000
           2.47738768354             -4.15792755398            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.245461671642             0.266926610772           2.737271758370E-02
           11
            8
           8.72291700000
         -0.126794600766              4.54864026337            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.58001000108             0.926162207515              1.08729592937             0.129448862014
           12
            1
          0.588883000000
          -1.37568676872              5.87720516554            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.267800388656             0.291218786336           2.986382500559E-02
           13
            1
          0.727193000000
          -6.80482346896            -0.707367673350            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.330698233822             0.359616872778           3.687789339698E-02
           14
            7
           6.83060700000
           3.10270040611             0.310967933180            0.00000000000
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           4.96184863926             0.886045863841             0.875615320544             0.107097176396
           15
            8
           8.45225200000
           4.42719126069             -1.73507391913            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.37583765747             0.897424149605              1.05355802349             0.125432169406
           16
            8
           8.31895300000
           4.10816866925              2.38984419053            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.27528542786             0.883271029026              1.03694254267             0.123454000422
           606.983099430
            6                3-methylcatechol                !6
           17
           66
            1
            6
           5.62124700000
        4.035020359615E-02           -1.26408037880           3.636434683133E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83802728256             0.855810194103             0.823217318785             0.104192204545
            2
            6
           6.23784400000
         -0.181235987454              3.95310359247          -1.181080285325E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25902214515             0.949684382206             0.913516380383             0.115621092254
            3
            6
           5.66952000000
          -2.27370709780          -2.845540823090E-02        -1.804624467482E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.87098671150             0.863159546568             0.830286776795             0.105086965136
            4
            6
           6.08359100000
           2.25601244221             0.101507414671           1.771365528477E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15370259196             0.926200039698             0.890926421060             0.112761947276
            5
            6
           6.23402000000
           2.11657949036              2.72988226998           9.709906686375E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25641122691             0.949102194983             0.912956365314             0.115550212787
            6
            6
           6.26703100000
          -2.40411663092              2.55858130624          -2.586967609717E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27895019711             0.954127974906             0.917790742261             0.116162085715
            7
            1
          0.761837000000
           3.83606251476              3.80240332148           2.060122761968E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346452936649             0.376749280461           3.863478288690E-02
            8
            1
          0.763731000000
          -4.20204585397              3.49440374879          -4.265276113562E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347314251946             0.377685915381           3.873083267023E-02
            9
            1
          0.758805000000
         -0.263510702672              5.97565515248          -1.777033769670E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.345074104557             0.375249873346           3.848102209330E-02
           10
            8
           8.76131500000
        9.241423331246E-02           -3.86270116505           1.086584988732E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60897499341             0.930239143756              1.09208217107             0.130018691740
           11
            1
          0.581090000000
          -1.61226646789             -4.52219546938          -9.905986146173E-20
            3
          0.549160553236             0.163751308505              2.87196102381
          0.264256444564             0.287364934209           2.946862122442E-02
           12
            8
           8.76584300000
          -4.34352508169             -1.63989768131          -3.031640876222E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61239062665             0.930719907528              1.09264657813             0.130085887662
           13
            1
          0.594839000000
          -5.94183123249            -0.769989095216          -4.533570010584E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.270508938767             0.294164191606           3.016586962521E-02
           14
            6
           6.58803500000
           4.77487127645             -1.25195279167           4.133755507404E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.49812258179              1.00299942559             0.964800961204             0.122112031417
           15
            1
          0.742526000000
           4.49234996720             -3.27081885532           4.438009418179E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.337671067745             0.367199461596           3.765547065563E-02
           16
            1
          0.784363000000
           5.86380319168            -0.740092029981              1.65991357652
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356696858709             0.387889004958           3.977713632905E-02
           17
            1
          0.784363000000
           5.86380319168            -0.740092029981             -1.65991357652
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356696858709             0.387889004958           3.977713632905E-02
           423.970952588
            7                4-methylcatechol                !7
           17
           66
            1
            6
           5.61549200000
          -1.33658242142             -1.45999679020           5.343439356614E-05
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83409793255             0.854934020601             0.822374513680             0.104085533172
            2
            6
           6.24133600000
           2.14293173976              2.43344443065           9.350367942100E-05
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26140638326             0.950216023886             0.914027774897             0.115685817959
            3
            6
           5.69447600000
          -2.15052866160              1.03512544180           5.657441057956E-05
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.88802595721             0.866958988081             0.833941519490             0.105549535213
            4
            6
           6.22992100000
           1.20289747333             -1.97937405654           1.301934059000E-04
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25361254651             0.948478140216             0.912356077195             0.115474236078
            5
            6
           6.07439200000
           2.97990902401          -3.768377167962E-02         1.195336129084E-04
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.14742177688             0.924799532306             0.889579250919             0.112591439898
            6
            6
           6.25069900000
         -0.429979001513              2.96702827931           1.171116496042E-04
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26779917287             0.951641499558             0.915398962421             0.115859365147
            7
            1
          0.739348000000
           1.77745015395             -3.91950717181           1.783800141438E-04
            3
          0.549160553236             0.163751308505              2.87196102381
          0.336225840705             0.365627853478           3.749430581327E-02
            8
            1
          0.762428000000
          -1.06095592145              4.89401015382           2.105212908270E-04
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346721699764             0.377041546162           3.866475407061E-02
            9
            1
          0.763539000000
           3.47610268835              3.95765625174           1.437114387068E-04
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347226938040             0.377590966117           3.872109583898E-02
           10
            8
           8.75732100000
          -3.07388689181             -3.38171637578          -5.167145601867E-05
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60596217557             0.929815077832              1.09158432615             0.129959420426
           11
            1
          0.582585000000
          -4.76880819758             -2.69633938808          -2.018557773313E-04
            3
          0.549160553236             0.163751308505              2.87196102381
          0.264936310651             0.288104252691           2.954443665530E-02
           12
            8
           8.76409400000
          -4.75977828625              1.31759644161           1.842160230888E-04
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61107129305             0.930534206151              1.09242856843             0.130059932347
           13
            1
          0.595984000000
          -5.30271030863              3.05441353846          -2.602525336841E-03
            3
          0.549160553236             0.163751308505              2.87196102381
          0.271029638880             0.294730425493           3.022393562411E-02
           14
            6
           6.58393400000
           5.77477814048            -0.670487838866          -1.995888832136E-04
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.49532253584              1.00237506633             0.964200380189             0.122036017638
           15
            1
          0.777540000000
           6.26804498512             -1.76767904548             -1.66012536204
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353594031744             0.384514844422           3.943112383079E-02
           16
            1
          0.777552000000
           6.26840575374             -1.76901687420              1.65874401245
            3
          0.549160553236             0.163751308505              2.87196102381
          0.353599488863             0.384520778751           3.943173238274E-02
           17
            1
          0.789360000000
           6.91123451271              1.03108784209           3.681878152995E-04
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358969294052             0.390360158439           4.003054750505E-02
           423.708693897
            8                catechol                !8
           14
           58
            1
            6
           5.62423400000
          0.924843033838             -1.36018656943            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.84006672105             0.856264951748             0.823654757334             0.104247569861
            2
            6
           6.24597000000
          -3.54260120348              1.37168225143            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26457034642             0.950921530055             0.914706412405             0.115771711121
            3
            6
           5.68649100000
          0.970423498085              1.26192348450            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.88257402673             0.865743306863             0.832772136559             0.105401529841
            4
            6
           6.24042000000
          -1.35753978583             -2.59920989385            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26078096456             0.950076566905             0.913893629028             0.115668839509
            5
            6
           6.24096000000
          -3.59700662322             -1.23531557996            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26114966117             0.950158779535             0.913972710654             0.115678848639
            6
            6
           6.25947700000
          -1.23634138850              2.62369467785            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27379254115             0.952977911547             0.916684478184             0.116022069112
            7
            1
          0.733188000000
          -1.35045358912             -4.62032119097            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.333424519570             0.362581564616           3.718191581044E-02
            8
            1
          0.755780000000
          -5.36634742830             -2.21846724695            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343698455785             0.373753927923           3.832761628834E-02
            9
            1
          0.761086000000
          -1.17976307593              4.65028320484            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346111411945             0.376377890374           3.859669767714E-02
           10
            1
          0.756878000000
          -5.26384133459              2.43603619880            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.344197782183             0.374296919022           3.838329879209E-02
           11
            8
           8.75511200000
           3.14712799586             -2.69252384547            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60429584743             0.929580535613              1.09130897827             0.129926638670
           12
            1
          0.582551000000
           4.57012615351             -1.54481131381            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.264920848814             0.288087438759           2.954271242476E-02
           13
            8
           8.76304300000
           3.38089599140              2.29358103631            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61027848596             0.930422615443              1.09229756316             0.130044335413
           14
            1
          0.594809000000
           3.39542219098              4.11329259803            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.270495295969             0.294149355783           3.016434824532E-02
           387.513887331
            9                4-nitrocatechol         !9
           16
           80
            1
            6
           5.61952000000
           2.40892847684             -1.45950674943            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83684813617             0.855547265929             0.822964404030             0.104160193865
            2
            6
           6.19428200000
         -0.870334277625              2.63613240906            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22927925279             0.943052258822             0.907136836335             0.114813652051
            3
            6
           5.64050500000
           3.33376490893              1.00164984781            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85117609624             0.858742140114             0.826037603879             0.104549159768
            4
            6
           6.19306900000
         -0.146680636869             -1.85923102404            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22845105095             0.942867584894             0.906959195572             0.114791168580
            5
            6
           5.73310500000
          -1.75694141713             0.197398969914            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.91440073774             0.872840083857             0.839598638241             0.106265540162
            6
            6
           6.26465400000
           1.71267103066              3.03094437503            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27732724924             0.953766087085             0.917442636660             0.116118027009
            7
            1
          0.668027000000
         -0.878829577523             -3.73538434595            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.303791908125             0.330357663882           3.387742798996E-02
            8
            1
          0.738504000000
           2.44010290166              4.92036424312            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.335842023329             0.365210472342           3.745150432587E-02
            9
            1
          0.686482000000
          -2.17760299294              4.16977836551            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.312184502533             0.339484167282           3.481333018187E-02
           10
            8
           8.74923700000
           4.04003213752             -3.46096709374            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59986412364             0.928956753113              1.09057667007             0.129839453149
           11
            1
          0.576480000000
           5.77565438337             -2.88610867201            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.262160001312             0.285085162837           2.923483584893E-02
           12
            8
           8.76056100000
           5.92661249516              1.16000268101            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60840622409             0.930159087245              1.09198818632             0.130007502313
           13
            1
          0.582987000000
           6.58002426170              2.85971404678            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.265119124141             0.288303052711           2.956482314574E-02
           14
            7
           6.82146500000
          -4.45138776960            -0.238391502145            0.00000000000
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           4.95520776236             0.884859991006             0.874443407820             0.106953838858
           15
            8
           8.38185400000
          -5.19385309763             -2.46789285587            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.32273391431             0.889949589537              1.04478303929             0.124387456841
           16
            8
           8.38926800000
          -5.85630192229              1.65086350705            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.32832656114             0.890736776507              1.04570718107             0.124497481259
           607.624314689
           10        2,3-dihydroxybenzaldehyde               !10
           16
           72
            1
            6
           5.59033900000
         -0.579341577084             -1.28473941423            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.81692418084             0.851104586703             0.818690920837             0.103619311616
            2
            6
           6.24788200000
         -0.643404952777              3.95487223052            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26587580554             0.951212623667             0.914986419940             0.115807150854
            3
            6
           5.67155000000
          -2.86224254364           1.493686522265E-02          0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.87237273766             0.863468605162             0.830584065129             0.105124592050
            4
            6
           6.28509900000
           1.65175677191           4.705969632106E-02          0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29128651269             0.956878748638             0.920436754884             0.116496983782
            5
            6
           6.18085200000
           1.61429216588              2.67819289695            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.22010963146             0.941007600242             0.905170047011             0.114564721288
            6
            6
           6.24180600000
          -2.90295005326              2.60052244448            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26172728586             0.950287579324             0.914096605201             0.115694529609
            7
            8
           8.76151500000
         -0.570984302912             -3.86540833279            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60912586060             0.930260378905              1.09210710071             0.130021659758
            8
            1
          0.570998000000
          -2.28072423404             -4.51587051230            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.259667007405             0.282374163561           2.895682903148E-02
            9
            1
          0.715020000000
           3.38838958551              3.64938790211            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.325162441260             0.353596990584           3.626056815275E-02
           10
            6
           5.56566400000
           4.09195235148             -1.29421199660            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.80007679392             0.847347926208             0.815077329877             0.103161949994
           11
            1
          0.755656000000
           3.96176412834             -3.33049782834            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343642065555             0.373692606524           3.832132791815E-02
           12
            8
           8.55874500000
           6.11315798990            -0.211852178583            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.45616915725             0.908731123174              1.06683218458             0.127012534972
           13
            1
          0.751006000000
          -4.67357784085              3.58734067464            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341527431906             0.371393054055           3.808551403615E-02
           14
            1
          0.747808000000
         -0.686518047810              5.97716548756            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.340073109667             0.369811555389           3.792333494053E-02
           15
            8
           8.76578600000
          -4.96460639412             -1.54915341358            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61234762950             0.930713855510              1.09263947319             0.130085041777
           16
            1
          0.590274000000
          -6.55024490902            -0.656010660027            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.268432959711             0.291906673967           2.993436631954E-02
           506.638385246
           11           (Pyrogallol)1,2,3-trihydroxybenzene  !11
           15
           66
            1
            6
           5.60036500000
           2.28813667683           2.857031497721E-02          0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.82376964797             0.852631001217             0.820159203024             0.103805147791
            2
            6
           6.27740600000
          -2.25295597241              2.64265460393            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28603395149             0.955707523139             0.919310134610             0.116354390754
            3
            6
           5.70294500000
        2.431004944840E-02           -1.25481952064            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.89380834910             0.868248356176             0.835181782989             0.105706511731
            4
            6
           6.25385300000
           2.29210268565              2.64079962719            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26995263420             0.952121682221             0.915860857695             0.115917825879
            5
            6
           6.22997000000
        2.573363170575E-02            3.93450848614            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25364600231             0.948485600251             0.912363253120             0.115475144314
            6
            6
           5.65266700000
          -2.23069238648           3.832290250806E-02          0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85947996330             0.860593751256             0.827818697831             0.104774587612
            7
            1
          0.733929000000
           4.06739365472              3.60395991753            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.333761496674             0.362948009429           3.721949389357E-02
            8
            1
          0.750921000000
        2.700230818121E-02            5.95823953006            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.341488777312             0.371351019225           3.808120345981E-02
            9
            1
          0.762147000000
          -4.00788319091              3.65382474431            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346593912225             0.376902583959           3.865050381236E-02
           10
            8
           8.75558200000
           4.51250031570             -1.28918907599            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60465038533             0.929630438213              1.09136756292             0.129933613512
           11
            1
          0.580320000000
           4.18747831865             -3.08937044966            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.263906279422             0.286984148102           2.942957247406E-02
           12
            8
           8.76773500000
          0.127987666802             -3.86551879110            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61381783030             0.930920792037              1.09288241253             0.130113965109
           13
            1
          0.574905000000
          -1.55536644110             -4.57378072083            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.261443754430             0.284306282162           2.915496340502E-02
           14
            8
           8.76446400000
          -4.35078992859             -1.49157672524            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61135039736             0.930573491176              1.09247468826             0.130065423179
           15
            1
          0.592791000000
          -5.91601718928            -0.562814767403            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.269577590441             0.293151399464           3.006201009180E-02
           478.494063746
           12        1,2,4-trihydroxybenzene         !12
           15
           66
            1
            6
           5.64366300000
           2.08109341082              1.14374366564            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85333228865             0.859222931759             0.826500084943             0.104607694641
            2
            6
           5.62628500000
          -3.00118225658            -0.153998100454            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.84146708541             0.856577207500             0.823955121065             0.104285586018
            3
            6
           5.66182800000
           1.33834943451             -1.37400709148            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.86573483307             0.861988473315             0.829160302969             0.104944390644
            4
            6
           6.22703300000
          0.259674901959              2.98338226752            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25164070240             0.948038454886             0.911933136944             0.115420705769
            5
            6
           6.28629100000
          -2.28756897306              2.34713964788            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29210037633             0.957060225408             0.920611320250             0.116519078009
            6
            6
           6.27825600000
          -1.16640645151             -2.02558905616            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28661430727             0.955836931910             0.919434614947             0.116370145866
            7
            1
          0.728056000000
          0.847082934927              4.91700963859            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.331090691637             0.360043649935           3.692165842497E-02
            8
            1
          0.762882000000
          -3.68308442180              3.81539001256            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346928160770             0.377266061607           3.868777761952E-02
            9
            1
          0.737009000000
          -1.76268924617             -3.95799993565            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.335162157242             0.364471153860           3.737568889499E-02
           10
            8
           8.75522600000
           4.60545978543              1.76629897478            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60438184173             0.929592639648              1.09132318816             0.129928330440
           11
            1
          0.585237000000
           5.62582997645             0.250187940534            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.266142333971             0.289415739389           2.967892663704E-02
           12
            8
           8.76324800000
           3.31373400027             -3.08270377976            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61043312483             0.930444381471              1.09232311605             0.130047377631
           13
            1
          0.591018000000
           2.77814338202             -4.82243045613            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.268771301095             0.292274602362           2.997209654066E-02
           14
            8
           8.74823400000
          -5.47959278365            -0.953068877681            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59910752467             0.928850258841              1.09045164793             0.129824568540
           15
            1
          0.605733000000
          -6.66585103865             0.429604263799            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.275463093385             0.299551573239           3.071833337371E-02
           478.120364074
           13        4,6-dinitro-1,2,3-trihydroxybenzene     !13
           19
          110
            1
            6
           5.47638400000
           2.28606265933              1.84978393269            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.73911895382             0.833755437899             0.802002501068             0.101507107212
            2
            6
           5.73635900000
          -2.19919575509            -0.873048470255            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.91662247622             0.873335491081             0.840075178260             0.106325854436
            3
            6
           5.69049600000
       -3.469245935422E-02            3.04769513597            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.88530852662             0.866353050542             0.833358658618             0.105475764220
            4
            6
           5.72376300000
           2.31318490535            -0.791460259167            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.90802228632             0.871417805342             0.838230526113             0.106092382217
            5
            6
           6.12957400000
        8.193338871235E-02           -2.10970349107            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.18509847415             0.933200749710             0.897660514398             0.113614261743
            6
            6
           5.53283200000
          -2.28197525427              1.76439632881            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.77766003982             0.842349398249             0.810269167025             0.102553394906
            7
            1
          0.621403000000
          0.140549711253             -4.12208712102            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.282589181403             0.307300817795           3.151300079973E-02
            8
            8
           8.72683200000
           4.36760623213              3.27936770516            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.58296322638             0.926577885555              1.08778392708             0.129506960961
            9
            1
          0.553484000000
           3.93861783625              5.06481008948            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.251702342086             0.273713010456           2.806864745526E-02
           10
            8
           8.76303800000
        6.085223763768E-02            5.65168508657            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61027471428             0.930422084564              1.09229693992             0.130044261213
           11
            1
          0.557695000000
          -1.61183085996              6.38927501266            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.253617336129             0.275795465391           2.828219847829E-02
           12
            8
           8.78352300000
          -4.38279886926              3.19589432178            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.62572728649             0.932597094692              1.09485035836             0.130348260430
           13
            1
          0.535587000000
          -5.90100855561              2.13886155291            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.243563503716             0.264862453352           2.716104292919E-02
           14
            7
           6.83300200000
           4.61084010479             -2.24805118126            0.00000000000
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           4.96358840082             0.886356536061             0.875922335527             0.107134727632
           15
            8
           8.34414500000
           6.65103935313             -1.12324107802            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.29428865945             0.885945808384              1.04008268021             0.123827851937
           16
            8
           8.39293300000
           4.36148008555             -4.60734586261            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.33109120245             0.891125910611              1.04616401674             0.124551870184
           17
            7
           6.83538500000
          -4.47056365615             -2.31934958799            0.00000000000
            4
          0.395594481254              7.82049755696              25.2398907557              129.369505319
           4.96531944541             0.886665651678             0.876227812231             0.107172090720
           18
            8
           8.33616500000
          -4.32308331607             -4.63660390026            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.28826905846             0.885098525942              1.03908798754             0.123709428029
           19
            8
           8.42740000000
          -6.55261674568             -1.11288542401            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.35709090011             0.894785470000              1.05046026635             0.125063363521
           917.142066906
           14                hydroquinone            !14
           14
           58
            1
            6
           5.64301300000
           2.62567090151          -3.713614335211E-02          0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85288848718             0.859123972111             0.826404894097             0.104595646615
            2
            6
           5.64301300000
          -2.62567090151           3.713614335211E-02          0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85288848718             0.859123972111             0.826404894097             0.104595646615
            3
            6
           6.26947200000
           1.33232924129              2.23289312668            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28061684236             0.954499606447             0.918148220500             0.116207330689
            4
            6
           6.24001700000
           1.27659330424             -2.27010137580            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26050580764             0.950015211923             0.913834610704             0.115661369733
            5
            6
           6.26947200000
          -1.33232924129             -2.23289312668            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28061684236             0.954499606447             0.918148220500             0.116207330689
            6
            6
           6.24001700000
          -1.27659330424              2.27010137580            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26050580764             0.950015211923             0.913834610704             0.115661369733
            7
            1
          0.731369000000
           2.29620040379             -4.01499666591            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.332597311267             0.361682019253           3.708966947681E-02
            8
            1
          0.761085000000
          -2.34998365697             -3.98630897217            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346110957185             0.376377395847           3.859664696447E-02
            9
            1
          0.731369000000
          -2.29620040379              4.01499666591            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.332597311267             0.361682019253           3.708966947681E-02
           10
            8
           8.74589900000
           5.22983633714            -0.206245663828            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59734615019             0.928602338478              1.09016059437             0.129789916933
           11
            1
          0.609066000000
           6.04311979550              1.42374354118            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.276978808213             0.301199833105           3.088735867881E-02
           12
            1
          0.761085000000
           2.34998365697              3.98630897217            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.346110957185             0.376377395847           3.859664696447E-02
           13
            8
           8.74589900000
          -5.22983633714             0.206245663828            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59734615019             0.928602338478              1.09016059437             0.129789916933
           14
            1
          0.609066000000
          -6.04311979550             -1.42374354118            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.276978808213             0.301199833105           3.088735867881E-02
           387.040698874
           15                methylhydroquinone              !15
           17
           66
            1
            6
           5.63475600000
           3.03377736190            -0.227911075893          -1.405216163784E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.84725084285             0.857866880086             0.825195677459             0.104442599607
            2
            6
           5.64609100000
          -2.00135502084              1.21818232974           1.077804376057E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85499005787             0.859592584107             0.826855659365             0.104652698654
            3
            6
           6.27548100000
           2.39760544868              2.30052001568           2.177402097739E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.28471961634             0.955414450334             0.919028223259             0.116318710060
            4
            6
           6.23621900000
           1.13842546185             -2.02392201349          -1.840955892257E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25791264146             0.949436983085             0.913278403268             0.115590972187
            5
            6
           6.09046400000
          -1.38016618656             -1.33312255359          -1.261565424202E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15839528053             0.927246423795             0.891932954421             0.112889341255
            6
            6
           6.22964500000
         -0.114464018548              3.01196001477           2.775983938776E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25342410157             0.948436120427             0.912315657697             0.115469120301
            7
            1
          0.738929000000
           1.67364049150             -3.97403801697          -3.627688759651E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.336035296297             0.365420646492           3.747305720755E-02
            8
            1
          0.733208000000
         -0.646397402316              4.96186348570           4.562596169010E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.333433614768             0.362591455165           3.718293006370E-02
            9
            8
           8.74835400000
           5.49596802684             -1.09304927034          -8.820407015995E-19
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59919804499             0.928862999931              1.09046660571             0.129826349350
           10
            1
          0.609494000000
           6.71618651419             0.259482537251           3.937538271500E-19
            3
          0.549160553236             0.163751308505              2.87196102381
          0.277173445461             0.301411490838           3.090906369849E-02
           11
            1
          0.763819000000
           3.84015712748              3.72447868370           3.524200259815E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347354270819             0.377729433793           3.873529538456E-02
           12
            8
           8.75000100000
          -4.46471703695              2.09225718592           1.827540850553E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60044043632             0.929037871382              1.09067190130             0.129850790976
           13
            1
          0.601806000000
          -5.70248336878             0.760071865744           5.701131652103E-19
            3
          0.549160553236             0.163751308505              2.87196102381
          0.273677251161             0.297609564089           3.051918474691E-02
           14
            6
           6.61209400000
          -3.44533183368             -3.31647353527          -3.138729214614E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.51454938146              1.00666230279             0.968324340531             0.122557975218
           15
            1
          0.765228000000
          -2.63678030288             -5.19323604080          -4.851508742480E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.347995027553             0.378426222917           3.880674952644E-02
           16
            1
          0.782204000000
          -4.63263912760             -3.15384246553             -1.66755884095
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355715032032             0.386821320274           3.966764769007E-02
           17
            1
          0.782204000000
          -4.63263912760             -3.15384246553              1.66755884095
            3
          0.549160553236             0.163751308505              2.87196102381
          0.355715032032             0.386821320274           3.966764769007E-02
           423.616098265
           16        2,3-dimethylhydroquinone                !16
           20
           74
            1
            6
           5.62405100000
           2.63460314455              1.01562904045           2.352694118462E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83994177387             0.856237090801             0.823627957450             0.104244177878
            2
            6
           5.63355800000
          -2.57706873920              1.15348831350           3.808380267755E-20
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.84643288258             0.857684489842             0.825020233407             0.104420394167
            3
            6
           6.26369000000
           1.38259947882              3.30116210683           4.250985888505E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27666905751             0.953619322314             0.917301461313             0.116100158859
            4
            6
           6.08332200000
           1.29107518835             -1.23933822499          -7.398323979508E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15351892643             0.926159085628             0.890887026695             0.112756961247
            5
            6
           6.09316000000
          -1.33885577539             -1.16233407330          -1.899734794048E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.16023603251             0.927656877967             0.892327776760             0.112939312762
            6
            6
           6.23526100000
          -1.22037173976              3.37250887114           3.097669394413E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25725854635             0.949291131788             0.913138106606             0.115573215250
            7
            1
          0.735458000000
          -2.22836657778              5.12361847376           4.529031896574E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.334456824599             0.363704141843           3.729703355499E-02
            8
            8
           8.75267700000
           5.25029979933             0.869161541178           3.430174112857E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60245903936             0.929321997675              1.09100545989             0.129890503054
            9
            1
          0.608119000000
           6.03882329659              2.51058247025           5.591667149890E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.276548150565             0.300731515645           3.083933378714E-02
           10
            1
          0.766441000000
           2.43216987433              5.03573105015           6.637437686475E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348546651341             0.379026084669           3.886826398641E-02
           11
            8
           8.75267700000
          -5.18126323836              1.37644453928          -9.506107776274E-19
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60245903936             0.929321997675              1.09100545989             0.129890503054
           12
            1
          0.600188000000
          -6.04614336546            -0.221959809692          -3.101343418474E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.272941449603             0.296809418736           3.043713165851E-02
           13
            6
           6.62017300000
          -2.92669251913             -3.55208964515          -5.254677012145E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.52006549246              1.00789229509             0.969507489522             0.122707722920
           14
            1
          0.756029000000
          -1.76535091562             -5.22537095041          -6.528709913763E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343811691007             0.373877065249           3.834024374138E-02
           15
            1
          0.783854000000
          -4.12310494256             -3.63652004610             -1.66763631972
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356465385908             0.387637290505           3.975132358369E-02
           16
            1
          0.783854000000
          -4.12310494256             -3.63652004610              1.66763631972
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356465385908             0.387637290505           3.975132358369E-02
           17
            6
           6.59527100000
           2.74283670011             -3.71176575173          -2.747298502704E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.50306311641              1.00410107485             0.965860654990             0.122246153756
           18
            1
          0.735171000000
           4.74221188707             -3.32727733898          -1.382750598178E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.334326308500             0.363562212476           3.728247902077E-02
           19
            1
          0.788524000000
           2.29590938402             -4.82534813353             -1.66189552114
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358589114755             0.389946733522           3.998815171895E-02
           20
            1
          0.788524000000
           2.29590938402             -4.82534813353              1.66189552114
            3
          0.549160553236             0.163751308505              2.87196102381
          0.358589114755             0.389946733522           3.998815171895E-02
           460.251934781
           17        trimethylhydroquinone           !17
           23
           82
            1
            6
           5.61308700000
           2.09417563501             -2.05457448929           1.512152606966E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83245586707             0.854567869902             0.822022307550             0.104040955473
            2
            6
           5.62412300000
          -2.16266198008             0.922300521289           3.707997697796E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83999093342             0.856248052485             0.823638501667             0.104245512428
            3
            6
           6.26229700000
         -0.276925892523             -3.14374808820           5.302496583967E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27571795680             0.953407244175             0.917097460008             0.116074339011
            4
            6
           6.08982100000
           2.37036953930             0.549274078972          -2.919907631096E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15795625845             0.927148529866             0.891838788707             0.112877422976
            5
            6
           6.07965800000
          0.203655105809              2.04603729665          -3.471119879166E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15101725163             0.925601257703             0.890350443219             0.112689047448
            6
            6
           6.09111200000
          -2.43132919869             -1.67638889401           4.788086558409E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15883771646             0.927345078952             0.892027852372             0.112901352211
            7
            8
           8.75474000000
           4.27276838144             -3.50961358653           1.985947289597E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60401523445             0.929541038236              1.09126260913             0.129921118157
            8
            1
          0.608596000000
           3.91580344923             -5.29521585384           5.169110682289E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.276765071049             0.300967405221           3.086352372730E-02
            9
            1
          0.772820000000
         -0.457111857389             -5.16432336405           8.712447143041E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.351447564900             0.382180675034           3.919176006239E-02
           10
            8
           8.75275900000
          -4.39057949669              2.29773240091           6.760274185907E-20
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60252089490             0.929330704086              1.09101568104             0.129891719941
           11
            1
          0.599403000000
          -4.13400140412              4.09635869916          -3.050359519415E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.272584463062             0.296421214717           3.039732221821E-02
           12
            6
           6.62024500000
          0.347080444485              4.91240165936          -8.212123802713E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.52011465201              1.00790325678             0.969518033739             0.122709057470
           13
            1
          0.755909000000
           2.27626526533              5.56584243903          -1.092108623054E-17
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343757119816             0.373817721959           3.833415822184E-02
           14
            1
          0.784801000000
         -0.564054138032              5.69202565719              1.66780167074
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356896043556             0.388105607965           3.979934847536E-02
           15
            1
          0.784801000000
         -0.564054138032              5.69202565719             -1.66780167074
            3
          0.549160553236             0.163751308505              2.87196102381
          0.356896043556             0.388105607965           3.979934847536E-02
           16
            6
           6.59362400000
           5.00804442244              1.67099108140          -6.991537935854E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.50193859173              1.00385032632             0.965619456031             0.122215625910
           17
            1
          0.736858000000
           6.38437443099             0.170111237712          -5.755137034718E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.335093488493             0.364396480221           3.736803128290E-02
           18
            1
          0.790500000000
           5.31532656190              2.83152744307              1.66178969648
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359487720366             0.390923919690           4.008835994063E-02
           19
            1
          0.790500000000
           5.31532656190              2.83152744307             -1.66178969648
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359487720366             0.390923919690           4.008835994063E-02
           20
            6
           6.55137400000
          -5.05121767658             -2.80800018173           8.860387214854E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47309149559             0.997417949181             0.959432051045             0.121432504186
           21
            1
          0.805255000000
          -4.96489315375             -4.85201214174           1.207929242994E-17
            3
          0.549160553236             0.163751308505              2.87196102381
          0.366197703053             0.398220671663           4.083662528020E-02
           22
            1
          0.768858000000
          -6.09381752551             -2.19128781921             -1.65021493583
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349645806079             0.380221357425           3.899083649239E-02
           23
            1
          0.768858000000
          -6.09381752551             -2.19128781921              1.65021493583
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349645806079             0.380221357425           3.899083649239E-02
           496.251571327
           18        tetramethylhydroquinone         !18
           26
           90
            1
            6
           5.62410400000
       -1.224001861773E-02           -2.62044808629           1.057665129611E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83997796076             0.856245159818             0.823635719165             0.104245160255
            2
            6
           5.60969800000
        1.251748751341E-02            2.56075860312          -1.034376417426E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83014195444             0.854051909521             0.821525997124             0.103978138917
            3
            6
           6.09261100000
           2.28596759727             -1.34812028914          -2.765453165156E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15986119095             0.927573295125             0.892247377107             0.112929136813
            4
            6
           6.08258400000
          -2.29592648974             -1.32526984288           3.840836222138E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15301504106             0.926046728366             0.890778948473             0.112743282103
            5
            6
           6.08416200000
          -2.27860356389              1.29826314086           2.774608047695E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.15409245449             0.926286971943             0.891010042557             0.112772531004
            6
            6
           6.09371800000
           2.28719386047              1.28134941355          -3.810797050808E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.16061701901             0.927741831019             0.892409494440             0.112949655529
            7
            8
           8.76303400000
         -0.201283393703             -5.23806323687           2.369475373493E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.61027169693             0.930421659861              1.09229644133             0.130044201853
            8
            1
          0.600905000000
           1.39739241149             -6.09203668557           4.002220040562E-19
            3
          0.549160553236             0.163751308505              2.87196102381
          0.273267512469             0.297163994891           3.047349263773E-02
            9
            8
           8.75423300000
          0.178888828374              5.17480235892          -2.312035280963E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60363278612             0.929487207133              1.09119941250             0.129913594232
           10
            1
          0.599159000000
          -1.43869236661              6.00160853167          -3.047041896562E-19
            3
          0.549160553236             0.163751308505              2.87196102381
          0.272473501641             0.296300550028           3.038494832849E-02
           11
            6
           6.62016500000
          -4.69536985731              2.84524821321           5.649984268474E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.52006003029              1.00789107713             0.969506317943             0.122707574636
           12
            1
          0.756443000000
          -6.34755659835              1.65398314851           8.508203022511E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.343999961615             0.374081799597           3.836123878377E-02
           13
            1
          0.786430000000
          -4.80250092622              4.04015907610             -1.66784078807
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357636847473             0.388911193120           3.988195940305E-02
           14
            1
          0.786430000000
          -4.80250092622              4.04015907610              1.66784078807
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357636847473             0.388911193120           3.988195940305E-02
           15
            6
           6.59174700000
          -4.74524670293             -2.81840427690           7.969764381410E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.50065702962              1.00356456131             0.965344574158             0.122180834917
           16
            1
          0.734558000000
          -4.33340164909             -4.81047973100           8.165747665806E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.334047540666             0.363259067172           3.725139215847E-02
           17
            1
          0.792325000000
          -5.86603303156             -2.38601084285             -1.66153231580
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360317657229             0.391826432218           4.018091055024E-02
           18
            1
          0.792325000000
          -5.86603303156             -2.38601084285              1.66153231580
            3
          0.549160553236             0.163751308505              2.87196102381
          0.360317657229             0.391826432218           4.018091055024E-02
           19
            6
           6.55624200000
           4.67087199129              2.86869629667          -7.882341551574E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.47641522728             0.998159080824             0.960144957257             0.121522734637
           20
            1
          0.799988000000
           6.36150319585              1.73009478853          -9.871398473958E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.363802482531             0.395615995781           4.056952168525E-02
           21
            1
          0.768386000000
           4.69926958105              4.08325947260              1.64779533067
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349431159394             0.379987940486           3.896690011555E-02
           22
            1
          0.768386000000
           4.69926958105              4.08325947260             -1.64779533067
            3
          0.549160553236             0.163751308505              2.87196102381
          0.349431159394             0.379987940486           3.896690011555E-02
           23
            6
           6.58314500000
           4.79217165123             -2.75840341355          -5.824213726652E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.49478382912              1.00225494454             0.964084833147             0.122021393187
           24
            1
          0.825410000000
           4.56676064663             -4.78918754420          -4.692794888781E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.375363389333             0.408187871665           4.185873899886E-02
           25
            1
          0.766907000000
           5.89183195220             -2.28236472400              1.66031533226
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348758569466             0.379256534443           3.889189608728E-02
           26
            1
          0.766907000000
           5.89183195220             -2.28236472400             -1.66031533226
            3
          0.549160553236             0.163751308505              2.87196102381
          0.348758569466             0.379256534443           3.889189608728E-02
           532.794677628
           19        tetrafluorohydroquinone         !19
           14
           90
            1
            6
           5.67921400000
           2.45039061841            -0.947077819556            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.87760549848             0.864635415539             0.831706438427             0.105266647550
            2
            6
           5.67921400000
          -2.45039061841             0.947077819556            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.87760549848             0.864635415539             0.831706438427             0.105266647550
            3
            6
           5.65599300000
           1.97909086018              1.60557998568            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.86175086133             0.861100120164             0.828305782067             0.104836236437
            4
            6
           5.61387300000
          0.420757286629             -2.56760944968            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83299252548             0.854687534954             0.822137415250             0.104055524318
            5
            6
           5.65599300000
          -1.97909086018             -1.60557998568            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.86175086133             0.861100120164             0.828305782067             0.104836236437
            6
            6
           5.61387300000
         -0.420757286629              2.56760944968            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83299252548             0.854687534954             0.822137415250             0.104055524318
            7
            8
           8.71799700000
           4.84282152762             -1.90700006247            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.57629866814             0.925639822852              1.08668266021             0.129375848778
            8
            1
          0.576599000000
           6.10673264572            -0.588124398136            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.262214117743             0.285144011599           2.924087065580E-02
            9
            8
           8.71799700000
          -4.84282152762              1.90700006247            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.57629866814             0.925639822852              1.08668266021             0.129375848778
           10
            1
          0.576599000000
          -6.10673264572             0.588124398136            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.262214117743             0.285144011599           2.924087065580E-02
           11
            9
           9.36966900000
         -0.782648944188              5.08411637498            0.00000000000
            4
          0.683352501721              11.2678740312              40.8799177277              214.104021371
           7.30684606867             0.933591170531              1.01148587612             0.117745884700
           12
            9
           9.38665400000
           4.00913090197              3.17680613503            0.00000000000
            4
          0.683352501721              11.2678740312              40.8799177277              214.104021371
           7.32009165722             0.935283551129              1.01331946144             0.117959330218
           13
            9
           9.36966900000
          0.782648944188             -5.08411637498            0.00000000000
            4
          0.683352501721              11.2678740312              40.8799177277              214.104021371
           7.30684606867             0.933591170531              1.01148587612             0.117745884700
           14
            9
           9.38665400000
          -4.00913090197             -3.17680613503            0.00000000000
            4
          0.683352501721              11.2678740312              40.8799177277              214.104021371
           7.32009165722             0.935283551129              1.01331946144             0.117959330218
           877.370628609
           20        2,5-hydroxybenzaldehyde         !20
           16
           72
            1
            6
           5.60619100000
           1.26859935160             -2.13729976522            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.82774747476             0.853517984157             0.821012405898             0.103913135180
            2
            6
           5.63914500000
          -3.19059765645             0.652637830348            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.85024752699             0.858535086080             0.825838435340             0.104523951589
            3
            6
           6.26166600000
          -1.05276204479             -3.34814446656            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27528712798             0.953311177194             0.917005051664             0.116062643158
            4
            6
           6.29291500000
           1.33800166385             0.471152612421            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.29662305479             0.958068700347             0.921581388194             0.116641856667
            5
            6
           6.20670200000
         -0.889628058104              1.85095201639            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.23775927490             0.944943149333             0.908955713730             0.115043862035
            6
            6
           6.22101100000
          -3.25705779469             -1.96696998256            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24752905239             0.947121631806             0.911051230368             0.115309085437
            7
            8
           8.75359500000
           3.53772772213             -3.40677815750            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60315151977             0.929419467008              1.09111988694             0.129904126255
            8
            1
          0.596479000000
           3.35693813011             -5.21904477255            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.271254745043             0.294975216562           3.024903839219E-02
            9
            1
          0.753781000000
          -1.14296099802             -5.37249372498            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342789390696             0.372765367625           3.822624167541E-02
           10
            1
          0.718916000000
         -0.737017756638              3.87092731832            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.326934185926             0.355523669383           3.645814468701E-02
           11
            6
           5.56421800000
           3.75957047394              1.84688094912            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.79908950632             0.847127779052             0.814865566857             0.103135147769
           12
            1
          0.753298000000
           5.42546647542             0.671650760252            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.342569741653             0.372526510885           3.820174745928E-02
           13
            8
           8.56145800000
           3.89243139867              4.13679713173            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.45821567072             0.909019177969              1.06717035515             0.127052796132
           14
            1
          0.720639000000
          -5.05926016436             -2.88157151954            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.327717737276             0.356375740115           3.654552260501E-02
           15
            8
           8.74708800000
          -5.47954198076              1.89570617635            0.00000000000
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59824305566             0.928728581438              1.09030880109             0.129807561798
           16
            1
          0.602898000000
          -5.30485841893              3.70947557026            0.00000000000
            3
          0.549160553236             0.163751308505              2.87196102381
          0.274173848999             0.298149588024           3.057456297468E-02
           506.222716352
           21        methoxyhydroquinone             !21
           18
           74
            1
            6
           5.61948300000
           3.60684106153            -0.571303118725           1.527662525801E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.83682287363             0.855541632842             0.822958985474             0.104159508054
            2
            6
           5.67624000000
          -1.10561272647              1.74123115715          -2.928513361905E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.87557493602             0.864182637086             0.831270903695             0.105211523195
            3
            6
           6.30288400000
           1.42618903074             -1.99138867089           4.062967049556E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.30342960394             0.959586436861             0.923041322876             0.116826636323
            4
            6
           6.25858200000
           3.44229233359              2.03332243163           1.746804080602E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27318146066             0.952841651724             0.916553407711             0.116005479906
            5
            6
           6.25815800000
           1.08991702974              3.15010650457           8.338241482337E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.27289196554             0.952777099584             0.916491313990             0.115997620886
            6
            6
           5.56894100000
         -0.942772628205            -0.876333387250          -5.141962398892E-19
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.80231423615             0.847846835081             0.815557238188             0.103222690583
            7
            8
           8.74851300000
           5.98287122965             -1.63174697447           2.457391974557E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59931798440             0.928879881874              1.09048642477             0.129828708924
            8
            1
          0.605653000000
           5.94418164847             -3.45323971446           2.236285715853E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.275426712591             0.299512011046           3.071427636069E-02
            9
            1
          0.741577000000
           1.47803635787             -4.01311417747           2.027144122923E-19
            3
          0.549160553236             0.163751308505              2.87196102381
          0.337239500577             0.366730155081           3.760734433864E-02
           10
            8
           8.74822900000
          -3.47964787176              2.86914870819          -1.214142394700E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.59910375299             0.928849727963              1.09045102468             0.129824494339
           11
            1
          0.605012000000
          -3.37315718569              4.68681708905          -9.635446876502E-19
            3
          0.549160553236             0.163751308505              2.87196102381
          0.275135211479             0.299195018974           3.068176954384E-02
           12
            1
          0.759914000000
          0.957893103898              5.17382813613           1.002249044434E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.345578433314             0.375798304247           3.853726243634E-02
           13
            1
          0.735207000000
           5.13687591657              3.13088032735           2.617545939459E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.334342679857             0.363580015463           3.728430467663E-02
           14
            8
           8.75647700000
          -2.91618159344             -2.53736604667          -1.571097622232E-18
            4
          0.523922288678              8.78365782284              31.1471657542              163.782551298
           6.60532551602             0.929725465504              1.09147912306             0.129946895391
           15
            6
           6.24959900000
          -5.55494621455             -1.82547683033          -2.655811756706E-18
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.26704812421             0.951474029384             0.915237870220             0.115838976179
           16
            1
          0.787046000000
          -6.02763222362            -0.743541481387              1.65822642916
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357916979587             0.389215822006           3.991319840333E-02
           17
            1
          0.791440000000
          -6.55634682776             -3.59932271116          -3.296413956263E-18
            3
          0.549160553236             0.163751308505              2.87196102381
          0.359915194695             0.391388775457           4.013602984366E-02
           18
            1
          0.787046000000
          -6.02763222362            -0.743541481387             -1.65822642916
            3
          0.549160553236             0.163751308505              2.87196102381
          0.357916979587             0.389215822006           3.991319840333E-02
           511.933703537
           22        2,3-dicyanohydroquinone         !22
           16
           82
            1
            6
           5.56904600000
           2.56693438631              1.74974670984            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.80238592715             0.847862820870             0.815572615171             0.103224636802
            2
            6
           5.56414500000
          -2.70642024153              1.55933954547            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           3.79903966400             0.847116665122             0.814854876192             0.103133794682
            3
            6
           6.03312600000
           1.32509980316            -0.547781749462            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.11924652789             0.918516964849             0.883535950228             0.111826557032
            4
            6
           6.21341600000
           1.14701283065              3.95541277430            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.24234340279             0.945965326377             0.909938961945             0.115168308881
            5
            6
           6.23600800000
          -1.43985721359              3.86006562734            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
           4.25776857667             0.949404859261             0.913247502855             0.115587061213
            6
            6
           6.04326200000
          -1.32170966709            -0.646777858331            0.00000000000
            4
          0.273985250533              5.85693165068              18.3353235047              93.0795347446
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           23        phenylhydroquinone                      !23
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