70503940 -OEChem-04202401403D 43 44 0 0 0 0 0 0 0999 V2000 1.8125 1.6423 -0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -0.5655 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 -0.9835 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 1.2899 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 -0.7048 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 -0.7751 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 0.4977 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -1.8605 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 0.5447 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -1.0693 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.5505 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -0.6109 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 -1.8135 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -1.1391 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -0.6202 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 -0.9146 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 2.7393 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 3.5769 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 0.6965 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 0.2294 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8654 0.1010 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6434 1.3552 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4725 -1.0657 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -2.8069 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 1.5007 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -1.2470 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -0.3189 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 -2.7169 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -1.3694 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 -0.4444 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 2.3881 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 3.3462 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 3.9386 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 2.9788 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 4.4362 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6944 0.5492 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 1.4391 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 1.0451 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4123 1.7423 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7246 1.1873 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 2.1246 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5558 -1.1343 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 -1.9829 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 70503940 > 0.8 > 1 31 34 38 36 33 17 25 4 18 39 41 37 35 7 13 19 28 10 12 40 24 14 42 15 27 20 16 32 6 8 5 30 29 9 3 26 2 22 21 23 11 > 29 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.28 19 0.28 2 -0.36 20 0.71 21 -0.12 22 0.14 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.23 30 0.15 4 -0.57 42 0.15 43 0.15 7 0.08 8 -0.15 9 -0.15 > 7 > 5 1 1 acceptor 1 2 acceptor 1 4 acceptor 6 5 7 8 9 12 13 rings 6 6 10 11 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433CE0400000001 > 87.3763 > 25.373 > 106641 1 14996294638576449909 10688039 33 18041279876717604068 11045977 3 18113902693447694459 11089746 13 18408036325874841895 11545043 162 17241058698951644331 11578080 2 12469798367905485964 11646440 116 18272092707641793136 12107183 9 17542217965925446099 12166972 35 17989487441678377321 12236239 1 18131632287959207766 12293681 4 18261119560158428473 12516196 113 18412825781086881066 12788726 201 18263359201368338600 13402501 40 18334573534175089453 13533116 47 17168418252034950898 13583140 156 18335430109826184331 14028597 1 17604134927598160056 14170010 4 18411698820238986816 14251764 18 18040997353836989734 14294032 229 16772134440331826337 14341114 176 18334299751658521719 14464042 87 18201443549418290848 14849402 71 18335145348698559405 15048467 5 18259985963543759311 15183329 4 18411699855552919481 15238133 3 18334022674496324524 15849732 13 17988924479029750174 17844677 252 18411706513153011955 17980427 23 17275119322343062944 18335252 114 18340195299063870981 18681886 176 18130781304286869963 21033648 29 17458891700800661125 21267235 1 18411706452707160022 21521721 280 10665242440336642182 21709351 56 18271517680804675367 21792934 111 18339348705338674384 221357 26 18335978697303303581 22224240 67 15864073178534270283 22289505 5 18408319964955939460 23536379 177 18408603635009351315 23557571 272 13398641536552840827 23559900 14 18411415150555152075 23622692 88 17989207066292214102 2838139 119 18410851058478254525 3009799 131 18343865524221221520 345986 75 17898551104400999242 34934 24 18411697703974952418 350125 39 18335420158007105773 351380 180 18408322181681115101 3545911 37 18410575093395743651 4073 2 17749397000121354810 4325135 7 18201998846668282175 59755656 520 17022900168673768235 7495541 125 18409169939484873827 8272917 22 18338237068132524350 > 449.85 15.12 2.46 0.91 10.32 2.59 -0.07 0.44 1.42 -1.29 -0.28 0.21 -0.14 0.1 > 953.219 > 251.4 > 2 5 10 $$$$