54712870 -OEChem-05132406273D 38 40 0 0 0 0 0 0 0999 V2000 0.2728 -2.2165 -0.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 2.3131 -0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 1.8558 -0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -0.4179 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 0.9490 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 0.0288 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -0.8564 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -1.2812 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 -0.3051 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 1.4912 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 1.4405 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 0.5650 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -0.7930 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -0.2418 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -2.7568 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 1.0809 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -1.2702 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 0.8454 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -1.2113 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 0.9044 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 -0.1239 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 -1.2915 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 0.3791 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 2.8400 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 2.5047 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8955 -1.4684 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -3.2388 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -2.9715 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 -3.2403 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 0.3422 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 1.9848 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1858 1.3182 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -2.1255 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 1.6496 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -2.4240 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 -2.0124 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 1.7496 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -0.0783 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 54712870 > 0.6 > 1 5 8 7 6 3 4 2 > 30 1 -0.53 10 0.62 11 -0.15 12 -0.14 13 -0.15 14 -0.14 15 0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 24 0.37 25 0.15 26 0.15 3 -0.55 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 4 0.03 5 0.12 6 -0.12 7 0.05 8 -0.14 9 0.28 > 2 > 6 1 1 donor 1 2 acceptor 1 3 donor 6 14 17 18 19 20 21 rings 6 3 4 5 6 7 10 rings 6 4 5 8 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 83 > 0342DA2600000001 > 62.0027 > 30.472 > 10493431 412 18271800293868337842 10498660 4 12823021863869517611 1100329 8 14589853980626928651 11089746 13 16845282856830133936 11370993 144 18267870493192172593 11552529 35 18129942415944518395 11796584 16 16081359757157663203 12236239 1 17418370298880038535 12251169 10 18411421739103295767 12390115 104 17768526445935952936 12596602 18 17561085834381640347 12633257 1 18041850630932089563 12670546 177 8574707992696792057 12714826 92 16588021295422043063 12892183 10 18343312448508130235 13140716 1 18122618624894419032 13583140 156 17988922331704455091 13675066 3 18334858299054096045 14252887 29 18335423447957010738 14341114 176 18411709759478225441 14386348 63 18114181917297169283 14739800 52 16056580059545392138 14787075 74 17604433036660921064 14790565 3 18049447238579150212 15163728 17 15122969296040281553 15188451 53 17458910465613153659 15209289 33 17167866391623225435 15209294 21 17703785955060454240 15475509 84 17700978739019576104 15788980 27 14923940154612982027 16945 1 18268408266200305324 17349148 13 11746928768381109084 1813 80 16805612464340993775 18785283 64 17969790876478691028 19784866 170 18410292519028503772 19862831 5 10809336772156582335 20261772 1 18341893025793087526 20739085 24 18340499871810099348 21065199 12 18409736140644109739 21637258 2 15430031106334977763 221490 88 18265613174583207078 22182313 1 18338507522570676972 231179 274 12175621771965602772 23184049 59 18342459239842539063 23227448 37 10230882566327119185 23402539 116 11530748281000725822 23559900 14 17970073248855477870 26918003 58 17894904131410461621 2748010 2 18195791995632882972 2838139 119 14620799314246259856 341906 21 15123786262822691675 350125 39 18341614759884706814 4280585 95 10740883333827019808 5104073 3 18265049132985283312 5924683 9 18340486794115153163 602551 16 16877947160862855106 7970288 3 14562817694100967241 > 415.45 10.58 2.2 1.27 1.29 0.54 0.17 -0.98 5.99 -1.23 -0.29 0.92 0.04 1.06 > 912.778 > 224.1 > 2 5 10 $$$$