105193 -OEChem-04202402083D 62 65 0 0 0 0 0 0 0999 V2000 -3.1173 0.5540 -1.0416 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5702 -0.5888 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 0.5680 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 1.4536 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 0.9315 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 0.7993 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -0.1223 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 0.2247 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -0.0995 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -0.9327 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -0.3877 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 1.8212 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 2.3069 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 2.2733 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.6310 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 1.5110 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 0.6999 -2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -1.6136 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4185 -0.7158 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 0.1484 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 0.9074 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2867 -0.6634 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 -2.1870 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4306 -1.2900 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 -1.1150 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -1.2638 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 -2.2729 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 -0.5894 -3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -1.9880 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 0.1083 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 -0.7631 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -1.2586 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 1.5717 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 2.3526 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 2.5254 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 1.7319 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 2.6816 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 3.1773 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 2.6462 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 1.6743 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 3.1432 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 2.7115 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 2.5967 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 0.9871 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 1.5205 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 -1.4325 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -2.5271 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 -0.7379 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7264 1.0420 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -0.1354 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -0.6561 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -3.1037 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2790 -1.7624 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 -1.2048 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1638 -1.7167 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3903 -3.2486 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -0.8531 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -1.4371 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 -0.4794 -4.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -2.3909 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -1.1286 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 -2.7556 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 3 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 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 21 2 3 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 28 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 29 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M CHG 1 1 1 M END > 105193 > 0.8 > 2 3 1 4 > 34 1 -0.04 10 0.1 15 -0.14 16 -0.15 17 0.35 18 0.37 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.2 4 0.28 42 0.15 43 0.15 48 0.15 49 0.15 5 0.32 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.04 7 -0.14 8 -0.14 9 0.3 > 4.6 > 7 1 2 cation 3 3 11 12 hydrophobe 3 4 13 14 hydrophobe 5 1 3 5 7 9 rings 5 2 4 6 8 10 rings 6 7 9 19 22 24 26 rings 6 8 10 20 23 25 27 rings > 29 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 00019AE900000002 > 114.1604 > 35.699 > 10319926 262 14333126425213513231 12166972 35 18273497875360490720 12236239 1 17988925569619296000 12422481 6 17059493994531228582 12596602 18 17988643042855535457 12616971 3 17846775217612755132 13402501 40 17894632564986613099 13533116 47 18343022228688218456 13782708 43 17676486133662732322 14840074 17 17988364879378010749 14849402 71 17488734705837651384 14910302 57 17530960297916819439 15238133 3 14764350452735772706 15510800 12 17605004796231331011 15961568 22 15575286522566343348 16110190 28 14261055606391500299 16114785 44 17024875849836347781 17857418 61 18272370866871835840 19377110 9 17632570582914101480 19489759 90 16008748000590221255 19958102 18 16588021273441213730 20028762 73 18343864390450770766 21033648 29 17894619353920567700 21623969 137 18410294696798826374 21792961 116 17749679477170487046 22061861 79 18040997345120292268 22393880 68 17895184455240874466 23522609 53 18055948525694913817 23559900 14 17385446543830144788 34797466 226 16732993071269407244 4015057 19 18260557765567638289 4098825 35 18187643562346863509 44880568 143 17095239215817581173 46194498 28 17458624549423864444 508706 21 17240204304991019459 5104073 3 17988925548276588912 5364581 5 13901038146127116362 5912855 24 17700683236453031038 59755656 215 17530679905182521890 > 586.84 17.13 2.29 1.94 2.14 0.07 -0.73 -6.7 0.01 2.87 0.34 -3.08 0.19 -0.64 > 1272.547 > 325.3 > 2 5 10 $$$$