25244281 -OEChem-04262415083D 72 77 0 0 0 0 0 0 0999 V2000 -3.1913 -3.9600 -1.3742 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9263 -0.3108 -2.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 -1.5922 -0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6098 -0.0689 2.2108 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.6287 1.5659 0.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -1.6825 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 -0.7705 0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 1.1527 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 2.1466 0.3998 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -0.9155 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -1.8050 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -3.1475 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -3.8825 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7811 0.5055 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -1.7305 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -2.9569 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 -3.1233 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 1.2936 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -2.1211 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 2.4886 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 2.4192 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -0.0204 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -3.1279 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 3.2568 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 2.2720 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -1.0066 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -2.2563 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 4.1079 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 3.4914 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 3.4020 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -5.3181 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 1.3069 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 -1.2228 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 3.7265 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 0.8496 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 -0.5914 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 5.4350 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 -3.4716 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 4.0221 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 1.4221 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -4.3086 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 3.3296 -1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 0.2803 -2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 0.9166 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -4.1564 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -0.3899 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 4.3874 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -5.4981 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -5.9263 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -5.6745 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 1.6981 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 1.3776 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 4.0579 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 3.5811 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 4.5340 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 -0.0257 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 -0.0824 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3769 -1.4469 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 0.0841 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 5.5684 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 5.5675 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 6.2306 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 -3.6760 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 5.1071 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 2.2787 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8405 -5.1989 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -4.1327 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 3.8771 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 2.2491 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 1.0964 -3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 0.6897 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 -0.4633 -3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 33 1 0 0 0 0 2 43 1 0 0 0 0 3 33 2 0 0 0 0 4 44 1 0 0 0 0 5 44 2 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 23 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 30 2 0 0 0 0 22 26 1 0 0 0 0 22 32 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 37 1 0 0 0 0 29 39 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 40 2 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 41 2 0 0 0 0 38 63 1 0 0 0 0 39 42 2 0 0 0 0 39 64 1 0 0 0 0 40 44 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 M CHG 2 1 -1 4 -1 M END > 25244281 > 1 > 1 4 2 3 > 56 1 -0.85 10 0.03 11 0.42 12 0.01 13 -0.14 14 0.42 15 0.01 16 0.17 17 -0.15 18 0.01 19 0.1 2 -0.43 20 -0.14 21 0.17 22 0.1 23 -0.15 24 -0.2 25 -0.2 26 -0.14 28 -0.18 29 -0.05 3 -0.57 30 -0.11 31 0.14 32 -0.11 33 0.71 34 0.14 35 -0.15 36 0.14 37 0.18 38 -0.15 39 -0.1 4 -0.9 40 -0.4 41 -0.3 42 -0.3 43 0.28 44 1.05 45 0.15 46 0.4 47 0.15 5 -0.9 51 0.15 52 0.27 56 0.15 6 -0.62 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.6 8 -0.62 9 0.03 > 6 > 17 1 3 acceptor 1 4 acceptor 1 41 hydrophobe 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 1 9 cation 1 9 donor 3 4 5 44 anion 5 10 11 12 15 17 rings 5 6 11 12 13 16 rings 5 7 19 22 26 27 rings 5 8 14 18 20 21 rings 5 9 24 25 28 29 rings > 44 > 0 > 0 > 1 > 0 > 0 > 1 > 1001 > 0181327900000001 > 166.2049 > 86.642 > 10439779 11 18124582344457055104 1100329 8 18341613732918109209 11135926 11 18263360451315091396 11445158 3 18334582313103846333 11513181 2 18130237038058287462 12440605 4 18196384838738578555 12788726 201 18058739133444911656 14117953 113 18052532175499450204 14394314 77 18272087205725916217 14395042 24 18340758231589094171 14790565 3 18341338898340795609 15001296 14 18409167744144538785 15064981 194 18268147737437063647 15250474 111 18340203106876668668 15297060 5 17917710197431057338 15320467 1 17475226900130408470 15328829 1 17703498923366727605 15351339 4 17978219792935966304 15400415 2 17686896528846035108 15927050 60 18124044673794498410 16112460 7 18339929315095115416 16628084 112 18408326558227124153 17627616 140 18337110180640886956 19302320 297 18338805515896857227 19611394 137 18189072927183684155 20764821 26 18410571833884590892 25019877 29 17416955132646755799 437795 96 16752404584380847290 44344687 77 16255867980435745478 463206 1 18342176708346357640 6371009 1 18340751681553295350 9961470 85 18200018681132986728 > 856.23 14.92 7.81 1.64 6.42 0.43 0.41 0.8 -3.71 -8.29 1.7 1.81 0.26 -5.76 > 1923.833 > 455 > 2 5 10 $$$$