25245630 -OEChem-04252401473D 74 79 0 0 0 0 0 0 0999 V2000 -3.2112 3.9456 1.3825 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9289 0.2910 2.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 1.5689 0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6026 0.0462 -2.2154 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.6149 -1.5959 -0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 0.7849 -0.1799 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 1.6908 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -2.1345 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -1.1514 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 3.1461 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 1.8063 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 0.9104 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 3.8875 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 2.2716 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 2.1382 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 2.9672 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -0.5091 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3098 1.0333 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 0.0409 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8489 1.7194 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 3.1143 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 3.1436 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -1.3008 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -2.2579 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 3.5907 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -2.4926 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -2.4179 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 -3.2494 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -1.2857 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -4.1022 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -3.4816 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 5.3224 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -3.3972 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 0.6530 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 1.2040 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 4.1491 -2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -3.7318 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 -0.8621 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -5.4344 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 -4.0121 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2675 -1.4409 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -3.3195 1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 -0.3073 2.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6214 -0.9409 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 4.1738 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 0.3978 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 4.3074 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 3.5058 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 -1.6688 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -1.3632 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 5.4977 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 5.9300 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 5.6836 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -4.3827 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1493 0.1641 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3646 1.5164 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8156 -0.0341 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 3.4664 -2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 5.1040 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 4.3275 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -4.0586 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -3.5900 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -4.5410 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0955 0.0147 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -5.5734 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -5.5713 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 -6.2240 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -5.0970 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2523 -2.2987 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 -3.8670 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 -2.2395 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 -1.1254 3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -0.7155 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 0.4314 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 35 1 0 0 0 0 2 43 1 0 0 0 0 3 35 2 0 0 0 0 4 44 1 0 0 0 0 5 44 2 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 17 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 24 31 2 0 0 0 0 25 36 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 27 33 2 0 0 0 0 28 30 2 0 0 0 0 28 33 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 41 2 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 42 2 0 0 0 0 40 68 1 0 0 0 0 41 44 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 M CHG 2 1 -1 4 -1 M END > 25245630 > 1 > 1 2 3 4 > 53 1 -0.85 10 0.01 11 0.42 12 0.03 13 -0.14 14 -0.14 15 0.1 16 0.17 17 0.42 18 -0.14 19 0.1 2 -0.43 20 0.01 21 -0.15 22 -0.15 23 0.01 24 -0.2 25 0.14 26 -0.14 27 0.17 28 -0.2 29 -0.11 3 -0.57 30 -0.18 31 -0.05 32 0.14 33 -0.11 34 0.14 35 0.71 37 0.14 38 -0.15 39 0.18 4 -0.9 40 -0.1 41 -0.4 42 -0.3 43 0.28 44 1.05 45 0.15 46 0.4 49 0.15 5 -0.9 50 0.27 54 0.15 6 -0.6 64 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 71 0.15 8 0.03 9 -0.62 > 6 > 17 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 3 4 5 44 anion 5 10 11 12 20 21 rings 5 6 14 15 18 19 rings 5 7 10 11 13 16 rings 5 8 24 28 30 31 rings 5 9 17 23 26 27 rings > 44 > 0 > 0 > 1 > 0 > 0 > 1 > 1001 > 018137BE00000001 > 156.4618 > 86.642 > 10675989 125 18196645418108569157 11135609 187 18264763427798393861 11135926 11 18334580187322036948 11513181 2 17985556554327942142 12440605 4 18269849635977172097 13560911 43 18042390370998657826 13617811 41 18339911731821122713 14394314 77 18342742888379397385 14395042 24 18269547244562100217 14400156 260 18127998351138608177 14725015 67 16897910165114109666 14784336 7 17916299627560970201 15001296 14 18409167722954857342 15145344 33 18200324217255688207 15250474 111 18412260653754034172 15264996 151 18335415764714205325 15320467 1 18123755519975477168 15328829 1 17703519874211890251 15351339 4 18122895688512676162 15406563 185 18060423551890346000 15484559 13 14600752257882162046 15890870 6 18263360464146524918 16628084 112 18410007711700600989 17627616 140 18410013255706697380 19319366 153 18335991977515990052 20764821 26 18411693310064724288 21133410 62 18115310119285773659 23559900 14 17841144764707124049 3882209 13 17757239645127332394 45266715 3 17410462778989225045 463206 1 18339933735123007920 50080093 196 18116710708611720618 6036956 94 18191595356828294300 > 856.23 14.87 7.8 1.67 6.54 0.46 0.32 1.08 -3.65 -8.2 1.63 1.72 0.15 -5.84 > 1918.739 > 458.5 > 2 5 10 $$$$