70687671 -OEChem-04162418543D 38 40 0 0 0 0 0 0 0999 V2000 -7.9719 0.5869 1.8613 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 1.8837 -0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 0.1697 -0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -2.8958 -0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -1.8746 -0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0978 0.1574 0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 0.1679 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.5200 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 0.4742 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 0.7868 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -0.7435 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 0.3926 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -1.6002 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6455 1.0211 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 1.6631 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 -0.0556 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -1.3633 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 0.9690 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -0.2626 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 0.8902 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 -0.3414 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 0.2349 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 0.2697 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5905 -0.5270 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 0.5170 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 2.0394 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 2.6156 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 -2.1995 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 1.4789 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 -0.7135 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 1.3397 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -0.8640 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -2.9405 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 -0.0222 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 -1.5840 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6839 -0.4926 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4297 -0.3030 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1430 1.4801 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 11 2 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 23 25 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 70687671 > 0.8 > 1 13 23 5 12 21 8 16 6 24 22 11 14 4 7 25 2 20 18 19 3 9 15 10 17 > 33 1 -0.23 10 0.08 11 0.47 12 0.03 13 0.08 14 -0.15 15 -0.07 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 0.08 23 0.66 24 0.28 25 0.29 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.53 5 -0.57 6 -0.36 7 -0.57 8 0.09 9 -0.01 > 5 > 9 1 1 hydrophobe 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 12 18 19 20 21 22 rings 6 2 8 9 10 11 15 rings 6 8 10 13 14 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04369BB700000001 > 88.3831 > 45.7 > 10 15 18187372047172120977 10162869 55 18341614833616731373 10906281 52 18341625844388371519 11646440 116 17846226574627913833 12236239 1 17967526888021904132 12616971 3 17967809492332368822 12838862 33 18342442726352922141 13140716 1 18267582596886069349 13533116 47 17417816080611370190 13540713 4 18047474414260256405 13668630 136 15864066547204914184 13782708 43 13912592845473111864 13862211 1 18408878564001806711 13914758 101 15123520176513225394 14251764 18 18410572928763595847 15048467 5 14620792704123038640 15131766 46 14762909058297451192 15537594 2 18113891667813309402 15716309 27 17168146754177038721 20105231 36 17967820418888133586 2026 5 12541792070190085720 21033648 29 16773216475642507530 21150785 3 11239995654997073905 21267235 1 17968095292631283412 21304253 13 18202561795583103433 21403212 168 18343303644173371729 21424621 283 16988574468116299899 21623969 137 17676492735095862907 21756936 100 17561082502277990831 21781051 124 17969525795160085762 21781055 127 17987820535280937660 21792961 116 17603853464872958117 22224240 67 18342177774268113715 23035841 295 18334853922593106546 23402539 116 18272078435459927414 23522609 53 18117866445229308269 23559900 14 18270956973077604052 300161 21 13254792447977008852 3009799 131 15339120143133754699 3178227 256 18334300872233698561 335352 9 18411133666640172029 34797466 226 13479138986736558726 4093350 32 16988568948482366886 4098825 35 13110419918561735691 4325135 7 10809341135400217688 465052 167 17748830717293792980 5104073 3 18266738167523690665 5385378 56 18200600198335756935 5758199 1 18131638868318246523 59755656 215 18341049632467841046 59755656 520 17989483022584440495 7226269 152 17989487416114490081 > 485.21 19.67 1.62 1.28 4.22 0.75 0.55 -2.94 11.14 0.38 -0.44 0.5 -0.04 -1.31 > 1049.507 > 273.7 > 2 5 10 $$$$