9883933 -OEChem-04232405293D 50 50 0 1 0 0 0 0 0999 V2000 -5.5430 1.1475 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 2.6244 0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 1.8329 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -0.0208 1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.5210 -0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 0.7013 0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 1.0952 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 -0.3898 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.2448 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 -1.2667 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 -2.5229 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -2.5448 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -3.3562 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 0.2586 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 0.7408 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 1.6254 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 0.8812 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 1.7526 0.1745 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2252 2.9212 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -1.2004 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 0.1143 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -2.3624 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -1.3077 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 -0.6780 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 -1.5286 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -1.5615 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 -0.7061 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 -2.2765 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 -3.1191 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -3.1565 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -2.3014 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -4.2264 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -3.7422 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -0.5023 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 0.8821 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 1.3667 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 0.3287 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 1.9252 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 1.6983 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 1.8344 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 3.8722 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 2.9472 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 2.8410 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -1.2226 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 -2.3629 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 -3.3214 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -2.2952 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4817 -2.2254 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 -0.4569 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 -1.3161 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 39 1 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 21 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 9883933 > 1.2 > 1 51 35 50 9 41 26 60 59 63 39 61 56 31 4 30 16 36 48 34 62 12 66 28 18 17 13 58 42 19 54 23 37 22 64 47 25 49 38 2 24 40 21 3 67 65 33 14 10 7 53 20 55 57 52 29 32 15 5 43 44 27 11 6 8 46 45 > 16 1 -0.65 14 0.3 15 0.06 16 0.66 17 0.78 18 0.56 2 -0.57 20 0.06 21 0.66 3 -0.43 38 0.37 39 0.5 4 -0.57 5 -0.43 6 -0.57 7 -0.73 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 3 1 2 16 anion 3 20 22 23 hydrophobe 6 8 9 10 11 12 13 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0096D11D00000001 > 33.996 > 40.653 > 10366900 7 10879705533371794988 107951 10 17894916192027263219 10835480 77 18271236205759847424 11405975 8 18409166636159443344 12549972 3 17916291900555829867 12555020 224 18412538782777018277 12596599 1 17458897275050746869 12643181 29 18337673014989465598 12788726 201 17844245116692363104 13135754 10 16879092873997264131 13167823 11 18335701701829458208 13583140 156 17702374238234393056 14251751 93 18335135431750584531 14251757 5 18336828576499113972 14420673 8 18336551521202188358 14790565 3 17979356356956974305 15183329 4 18338795606974606357 17492 89 18265337390053067678 17844677 252 18336835281053488424 20286276 3 18265058109672581660 20645477 70 18261956366428643112 21065198 57 18410574028228017100 221490 88 18337396066680918354 23559900 14 18342734131293904496 3004659 81 18408604734884508198 339767 52 18342170030331575474 340366 18 18260552224917226252 4214541 1 18408884070250392405 44062 13 18410013251449062742 463206 1 18187362070232651042 4921388 177 17313107505033316939 5104073 3 18339359768298904888 559249 180 18410853231114287050 58051976 100 18335138691435336397 633830 44 17241045508759431264 6437827 68 18411983555001013871 7399639 24 17549533463039827049 9709674 26 18340204201734158934 > 433.13 12.77 3.5 1 10.94 0.85 0.01 1.13 1.5 -1.2 0.07 -0.13 0.12 0.7 > 862.243 > 253.4 > 2 5 10 $$$$