60091165 -OEChem-04232407473D 66 69 0 0 0 0 0 0 0999 V2000 0.0949 3.6537 0.1699 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 0.4090 -0.9909 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9299 0.9217 0.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 0.3263 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -0.9326 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 0.8389 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 -0.4754 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 0.6134 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 -1.3823 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 -0.3934 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -0.2482 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -0.5592 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 1.4893 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -1.4602 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -1.3983 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0061 0.6402 -2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 2.2208 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 -1.2123 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 -2.6669 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 1.6955 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 1.4577 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2956 -1.0380 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -0.3988 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3922 -1.8699 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7707 -2.8151 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3076 -1.7834 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 -1.6905 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 -0.5506 -2.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 2.7148 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 1.1139 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 1.0091 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 1.7707 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -1.0381 3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -1.3561 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 0.0216 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 2.1488 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 1.1315 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 2.1042 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -2.5426 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -1.0070 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 -1.3253 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 -0.9017 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -2.4747 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -1.2611 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3909 1.5425 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 0.8386 -2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 2.9434 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4961 2.2076 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5338 -1.2816 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -3.5387 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 2.7640 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 2.5246 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 -0.9866 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 0.4509 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1874 -2.4549 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2076 -3.8097 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0390 -2.3026 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6869 -1.8261 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -0.7242 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -1.4755 -2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -0.3730 -4.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 2.0434 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 2.7883 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2906 3.7073 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 0.0242 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -0.0449 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 28 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 29 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 30 2 0 0 0 0 20 51 1 0 0 0 0 21 31 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 M CHG 1 2 1 M END > 60091165 > 0.8 > 1 11 6 9 12 13 3 7 4 2 5 10 8 > 38 1 -0.11 10 0.3 11 0.1 16 0.35 17 0.37 18 -0.15 19 -0.15 2 -0.04 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 4 0.2 49 0.15 5 0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.32 65 0.15 66 0.15 7 -0.14 8 -0.04 9 -0.14 > 5.6 > 8 1 1 hydrophobe 1 3 cation 3 4 12 13 hydrophobe 3 5 14 15 hydrophobe 5 2 4 6 7 10 rings 5 3 5 8 9 11 rings 6 7 10 18 22 24 26 rings 6 9 11 19 23 25 27 rings > 32 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 0394EB1D00000001 > 121.0867 > 40.772 > 10299344 5 18131354124000888035 10319926 262 14692571061226214229 10670039 82 15430033241007706559 10677351 27 17988931080495042918 12166972 35 17967536765877181020 13668630 136 18261108573764109563 13782708 43 18041277652488501002 14040222 275 18267043708135980334 14840074 17 18131351938110766517 14849402 71 17059763546773996224 14856354 85 16271919437340493677 14931854 50 17530679888292705875 150020 25 17676482852170269454 15064986 266 18040725749212479809 15082195 135 17532109331298617636 15183329 4 18411133632702946002 15320294 125 17489864956076236237 15352257 5 18335422382615516123 15510800 12 18041287637955337443 15799311 1 17275108336154082830 17627616 140 17604140424935155883 19246450 95 17987534632804667697 19958102 18 17167581570413706851 20028762 73 18342175515010522442 2026 5 18187643553240503906 21033650 10 16009029415232376436 21623969 137 18411703187951694998 22149856 69 18343026579342604464 23081809 10 18343028791340503712 23522609 53 18057071114398320624 23559900 14 17677614344895307369 24771750 20 17391649056685500908 25025965 108 18197197188157267050 3383291 50 18409164419919954603 3663271 9 17988929963381480904 4015057 19 18334299794234240024 439807 62 18411981360472912785 44880568 143 17168137936303836581 45377200 153 16916234419353428358 46194498 28 17458620180856854213 50009960 94 17535737496375060810 54039377 194 18271528607412713246 6009941 240 18189329087886778989 6431902 208 18410854313377194514 6608658 132 14056993885134146703 6691757 9 15841545280877550589 9555976 147 17488759869201901065 999808 66 18407761443762828527 > 654.53 23.67 3.12 1.8 2.47 1.25 -0.65 -14.54 0.15 3.98 0.04 -3.85 -0.11 -1.16 > 1395.914 > 373.7 > 2 5 10 $$$$