60111987 -OEChem-05062415333D 39 41 0 0 0 0 0 0 0999 V2000 6.5679 -2.7161 0.4049 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 -2.2653 -1.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -0.5058 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 4.1202 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 0.9422 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 2.3164 -0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 1.8583 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 0.5814 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 0.9416 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 0.1061 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 1.9968 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 2.9501 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -0.1720 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -1.0829 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -1.1843 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 1.0430 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 0.0308 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -1.2507 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 0.6216 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 -2.1564 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -2.0920 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 -0.2196 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 -1.5765 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -2.2870 -2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 2.9865 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 2.7717 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -0.1901 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 1.9044 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 0.1251 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -1.7240 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 1.6663 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 -1.9313 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 -3.1096 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -2.2698 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -3.1473 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 0.1972 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 -3.2198 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -2.3118 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -1.4689 -3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 8 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 60111987 > 0.6 > 3 9 10 8 1 11 6 7 4 2 5 > 33 1 -0.11 10 0.12 11 -0.18 12 0.62 13 -0.15 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.14 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 4 -0.57 5 -0.18 6 -0.43 7 0.03 8 0.62 9 0.03 > 3.4 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 6 7 8 12 rings 6 10 18 19 21 22 23 rings 6 9 13 14 15 16 17 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 03953C7300000003 > 87.1364 > 40.597 > 10369192 42 16912808380524966568 10622 236 17771324646941082039 11045515 52 17967534528241937428 11552529 35 17560788953051244599 11578080 2 17914871340619549929 12107183 9 18339376167191033105 12166972 35 17385732387374132270 12422481 6 17703791362862591654 12553582 1 18336255803918349106 12633257 1 16629972143683402923 13009979 54 18201450185195491313 13103583 49 18059584559091686185 13167823 11 18412546496385508794 13533116 47 18193563487685222163 13544653 18 18187369817836278436 13955234 65 17979362176611579233 14767858 380 18115041796221285468 14950920 106 17346590872620124946 15042514 8 18265897956210046860 15352361 1 18335423460667696514 15537594 2 18411146856701047998 16110190 28 18272091578223538730 17349148 13 17676774171913609858 17492 89 18265336290831590563 17780758 139 17988360369076449922 1813 80 18336278889272639549 18927931 339 18265336114526798302 19141452 34 18272089344845897521 19319366 153 16829518342658006047 20261772 1 18272933825499899606 20554085 129 16414931730124386915 21267235 1 18336274448909464250 21403212 168 18196945379568482233 21796203 349 18121535489728854722 221490 88 18189058753527277753 22950370 63 18408611344322309488 23402539 116 18188771643927858602 235170 7 15647054850124367626 23522609 53 18048634506376316540 23559900 14 18335698403632438673 314194 84 18337113470295678842 335352 9 18336265635758126157 3421961 26 18337393849924418976 351380 3 18408887326015100442 3737641 26 18267589001099630210 437795 70 17460845533073801399 4409770 3 17974000657261622797 46194498 28 16951126325501567087 463206 1 18334581269326826066 5104073 3 18343016654200346968 5486654 36 18334306353065382833 559249 180 18339641144981529137 56633871 153 18272371979617175039 6058803 2 18056209209509741401 6431902 208 18334011653816341330 7064713 232 17632581534938333087 7970288 3 18335139790995184354 > 472.28 13.28 3.63 1.19 10.84 2.02 -0.39 -12.98 3.31 0.24 -0.89 -1.7 -0.74 -1.28 > 1016.491 > 267.6 > 2 5 10 $$$$