56942397 -OEChem-04192404403D 51 53 0 1 0 0 0 0 0999 V2000 2.0867 -3.4063 -1.4507 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -2.4424 -0.3582 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 1.3087 -1.6577 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5075 1.1127 0.4315 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4273 2.8714 -0.2346 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 1.9308 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 5.0786 0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 3.9647 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -0.8262 1.6252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -3.6660 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3715 -2.6182 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -1.6764 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -5.1097 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -1.1373 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 -1.8044 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -0.4686 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -1.5044 2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -0.3705 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -1.6231 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 -0.7332 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 0.7007 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -0.5768 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 0.2858 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 0.5193 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 0.8240 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 0.0694 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5977 0.9322 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -0.1938 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4896 1.5154 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 3.0070 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 4.0364 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 -3.6316 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -5.2991 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 -5.8405 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -5.3010 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -2.4662 2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -0.9794 3.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -0.9109 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -2.4558 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.8558 -2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 -1.1247 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 0.3824 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 1.3422 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 -0.0221 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 1.5174 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 0.1309 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 0.5527 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -1.1244 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 3.4727 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 2.6504 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 5.7667 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 21 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 51 1 0 0 0 0 8 31 2 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 56942397 > 1 > 1 97 34 71 50 87 98 70 100 74 73 80 31 52 39 16 18 37 32 106 12 29 49 44 38 61 103 89 56 36 96 21 91 14 40 6 51 35 43 3 84 22 42 101 46 68 48 19 20 104 62 83 47 92 63 57 81 93 86 82 27 23 28 10 60 105 11 4 88 53 7 77 58 72 5 94 30 55 67 9 15 8 102 25 78 95 2 45 66 90 54 59 69 33 17 99 75 85 26 41 13 79 65 24 76 64 > 38 1 -0.33 10 0.41 11 -0.14 12 0.05 14 0.33 15 0.1 16 0.05 17 0.18 18 -0.14 19 -0.15 2 -0.08 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 29 1.16 3 -0.34 30 0.34 31 0.66 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 51 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 8 > 9 1 13 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 31 anion 5 2 9 11 12 14 rings 6 15 18 19 20 21 24 rings 6 16 22 23 25 26 27 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0364DF3D00000001 > 71.6853 > 45.734 > 10673678 19 18410857663805341075 10675989 125 18341901766168131904 10951579 204 14188742802029818153 11112241 14 18409451427362577125 11135609 127 18342167869593910013 11621639 179 18187644670643332500 12104220 4 17532373252301468924 12741549 16 17687726269176961194 13965767 371 18041271171483383790 14068700 675 17199676160854029702 14117953 113 18342178852447420852 14251764 30 8934734300614982164 14739800 52 17968652723166737897 14904525 67 18118682116181892805 15082195 135 18341885286927067607 15183329 4 15625935392903744219 15320295 44 18131344241819574903 17492 54 15697995275954012610 18335252 114 18337388223823158022 19304152 47 17322969197259939184 19319366 153 18128248996429352143 20511986 3 17917416589176574959 20715895 44 18411981351898926066 21033648 29 17749674103364189192 21049683 118 17530964696127394707 21315763 76 18340770351359107617 21792934 111 14707773876139858117 21968339 14 18263926536040354334 22122407 14 18263936445126161633 23522609 53 17416984850537781049 23569914 2 17317285546799560669 2838139 119 18335698330459485533 3472631 163 18412543227683313854 34797466 226 18270125609200937743 376196 1 18336551620128867338 4112364 45 18187351152034744802 4371632 12 18340216270919276129 437795 139 12677810458596056940 44317340 157 18340216202474547283 4487111 67 16753256237320257300 5109719 28 18409740573256198409 56633871 153 10809336784693779561 57091435 61 18411135814350640369 57527585 21 16197656287776173226 5951187 136 18343309149820428844 59521099 67 18123745348970661372 > 601.25 15.46 5.72 1.78 24.69 2.16 -0.19 18.74 2.45 -8.67 -0.75 -0.44 -0.52 1.33 > 1264.115 > 345.7 > 2 5 10 $$$$