72071453 -OEChem-05062419533D 55 58 0 0 0 0 0 0 0999 V2000 -3.3240 1.0112 -1.4267 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -4.6225 -1.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -4.6300 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 0.5892 -0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 0.6446 1.1062 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 0.2046 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4647 0.5033 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 0.8256 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0091 0.0419 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 0.3578 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 0.7149 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -0.1742 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 1.7293 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 0.9656 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -0.0488 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 1.8545 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 0.5006 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -0.4426 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 1.0975 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -1.8982 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 0.6943 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -2.5910 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 1.0954 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 0.8727 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -4.0340 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 1.3407 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 0.8972 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3217 1.3594 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3189 1.1408 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1697 -0.8801 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1215 0.6012 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0364 0.0146 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 1.5836 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 1.9189 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7088 0.5674 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 0.3798 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -1.0544 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 -0.7124 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 0.8885 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 -0.9846 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 2.4410 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 -0.7477 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 2.6520 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -0.0718 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -0.4473 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 1.7882 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 -1.9483 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 -2.4676 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 -2.5765 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -2.0675 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 1.5122 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 0.7275 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2613 1.5474 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2545 1.1591 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -5.5632 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 2 55 1 0 0 0 0 3 25 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 21 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 3 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 72071453 > 1 > 4 23 12 19 26 16 22 17 9 1 20 14 25 18 15 7 10 6 21 11 8 24 5 3 13 2 > 35 1 -0.08 10 0.37 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.09 18 0.14 19 -0.18 2 -0.65 21 0.33 22 0.06 23 0.04 24 0.23 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 9 0.37 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 25 anion 4 17 18 20 22 hydrophobe 5 1 5 21 23 24 rings 6 11 12 13 14 15 16 rings 6 23 24 26 27 28 29 rings 6 4 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 044BB91D00000004 > 78.6605 > 50.876 > 10050765 1 18120938571085369036 102385 1 17834394901394315361 10299344 5 15068623777353004336 10369192 42 18114179710132509253 11135926 11 18411418381114025573 11315181 36 14333407857436125689 11488393 25 18045500807952846475 11524674 6 18411138047934276175 11991303 11 18261115222474068183 12236239 1 15985103002924687436 12597179 24 18343025484031121759 12643181 29 18411138048561932642 12977781 61 16269366478551897994 13533116 47 18058732391037184526 13540713 5 17826240871833663532 13914758 101 16845577487276049448 14251764 18 16225768514548374120 15183329 4 18408323267939121728 15461852 350 17603862330687666429 15775530 1 17553470780241070113 15849732 13 17022905644456032660 15927050 60 18411698781342493543 18681886 176 18187643639556320753 20554085 129 18200861907682606722 21781055 127 18195270865228175748 21927370 108 11239725226803212935 22224240 67 18131628980918565180 22311459 1 18410575076828031540 23559900 14 18270398412285594400 23576562 1 17969227913302550469 249057 3 18260552247146462460 283562 15 18199473164531356673 3178227 256 18187655691123614969 3383291 50 18413673521346800091 340366 18 18260837050000102164 3552219 110 11671782710384046755 38695281 34 18409445856911254699 4017518 198 18343026579960159710 4073 2 17703783769375560804 4403749 210 17914888976002270826 45266715 3 18130797702947078662 5219985 9 10087635996932782867 5265222 85 18042136508540376628 5385378 56 18263650571859878923 59755656 520 18408879655345629503 6371380 46 18342735230262401800 6669772 16 18340489963168210231 6691757 9 18271535263815346234 > 578.96 21.16 3.37 1.43 14.31 8.02 0.02 -13.02 0 -3.12 0.35 -0.14 -0.05 0.89 > 1227.365 > 324.4 > 2 5 10 $$$$