60193997 -OEChem-04262406543D 65 68 0 1 0 0 0 0 0999 V2000 -1.6665 5.5701 -1.7440 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -1.5259 -0.6408 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.4750 -2.1870 -1.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 1.9327 2.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 -0.8930 -2.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 -1.2024 -0.4299 N 0 0 2 0 0 0 0 0 0 0 0 0 4.2310 -1.5116 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 0.5744 -0.6725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 0.1805 -0.3585 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5058 0.0165 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.0734 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 -1.2881 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 0.8084 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 -2.7916 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 0.9174 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -1.6864 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.7139 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 1.3513 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -1.6977 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 -1.9006 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 -0.9382 2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 -1.1382 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 -1.3081 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -4.1559 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -2.4288 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5691 -2.8039 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.0456 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 2.3097 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 3.1219 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 2.8443 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 4.4687 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 4.1911 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 5.0033 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 0.7674 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 -2.2851 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 -3.0071 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 1.6619 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 0.1445 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -2.7001 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 2.1256 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 0.5920 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -1.3931 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -2.7738 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -2.9814 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 -1.6992 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 -1.1525 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 0.1406 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 -0.0716 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4997 -1.4872 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 -2.3494 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -0.6837 2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 -4.9216 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 -4.2036 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -4.4752 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -3.1493 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 -1.4675 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -2.5082 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 -3.5599 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8175 -1.8337 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3440 -3.0300 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 2.7131 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 2.2256 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 2.2954 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 4.6071 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 6.0504 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 4 18 1 0 0 0 0 4 63 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 27 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 60193997 > 1 > 1 11 8 3 12 9 4 6 13 2 5 10 7 > 31 1 -0.11 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.4 18 0.28 19 0.3 2 0.37 20 0.3 27 0.54 29 -0.15 3 -0.5 30 -0.15 31 0.11 32 -0.15 33 -0.15 39 0.15 4 -0.68 5 -0.57 6 -0.6 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.66 8 -0.62 9 0.41 > 8.8 > 10 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 4 14 24 25 26 hydrophobe 5 6 9 10 11 12 rings 6 28 29 30 31 32 33 rings 6 7 19 20 21 22 23 rings 6 8 10 12 15 16 17 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CCD00000001 > 107.1736 > 50.827 > 10074138 170 18194397797244822097 10319926 262 17982435016144621346 10930396 42 18263904584726314416 11456790 92 18335154098664929699 12160290 23 18050866424020926300 12788726 201 18189343376825656250 13140716 1 18341059548797929036 14068700 675 18058999692547913887 15042514 8 18339655429452295439 15163728 17 10159710104740292642 15950262 2 15049772504755820921 17980427 23 17703790323543451709 19315092 285 17242141683872443088 21033648 29 17346324769194787779 21304303 282 17829587492970377565 2132832 1 18059006306807793447 21421861 104 18054513766230788483 21796203 349 17975167471037450922 22122407 14 15338836400641438674 23366157 5 17904201782186768423 23559900 14 17605829446778441183 24941158 1 17611486502210363883 2747138 104 18410002266072486098 350125 39 17838919353341174045 376196 1 17192617222951068564 4058900 60 17182513217945426681 4409770 3 18118401744293820109 6086070 43 18261943146778152175 613672 6 18412823594648718007 6371380 46 18260539036148722231 6673363 416 18339092575349307492 6695519 79 17406286425547381977 9658208 31 17695640554326957316 9841814 1 18266745872916942174 9981440 41 17542502739295011113 > 656.37 11.31 6.92 1.99 10.89 11.52 0.27 -15.13 4.26 -6.54 -0.35 0.58 -0.04 0.29 > 1372.784 > 379.1 > 2 5 10 $$$$