5311493 -OEChem-05042402253D 59 60 0 1 0 0 0 0 0999 V2000 4.6050 0.5120 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 4.8389 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -2.2776 -2.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -0.9900 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.7147 0.8709 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2161 -0.4421 0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3285 0.9294 -0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7992 1.3023 0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0908 0.6652 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -0.8243 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -1.5272 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 1.9347 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -2.9006 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 2.5711 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 3.5838 -0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4911 -3.3775 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 3.2214 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -2.5779 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 2.1199 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.1978 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 1.7004 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -3.3797 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 0.6514 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 0.2628 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 -2.0838 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 -1.5261 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.3369 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.7985 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 2.3631 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.7098 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 1.0510 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 -1.5405 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 -1.0640 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -1.1878 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -1.6294 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 2.1557 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -3.5639 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 2.3620 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 3.7351 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -4.3936 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 4.1179 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 2.9248 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -1.5375 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -2.5270 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 2.4704 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 1.2382 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 5.0933 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -4.1763 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -2.5647 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 2.5887 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 1.3157 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 1.0451 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -0.2414 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -3.8424 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -4.0564 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3590 -0.4850 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 -0.1647 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6252 1.1314 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.4413 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 47 1 0 0 0 0 3 25 1 0 0 0 0 3 59 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 5311493 > 1.2 > 3 67 96 4 104 110 21 62 91 29 47 22 100 122 55 24 105 45 57 1 31 79 119 18 85 9 83 109 11 82 35 112 38 25 92 46 60 93 58 116 64 80 48 114 95 66 106 68 53 23 75 113 72 61 88 71 54 81 32 41 44 120 30 33 10 70 101 65 59 37 102 40 86 28 56 36 14 49 39 52 115 73 43 89 76 117 87 34 6 51 78 42 108 118 121 26 77 27 17 13 90 94 103 111 84 7 16 69 5 50 97 74 107 20 63 12 15 19 2 99 98 8 > 22 1 -0.56 10 0.28 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 18 0.14 2 -0.68 22 0.06 25 0.66 3 -0.65 36 0.15 37 0.15 38 0.15 4 -0.57 40 0.15 47 0.4 59 0.5 7 0.14 8 0.28 > 13 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 25 anion 4 16 18 20 22 hydrophobe 4 17 19 21 23 hydrophobe 7 1 5 6 7 8 9 10 rings > 25 > 5 > 0 > 2 > 0 > 0 > 1 > 1 > 00510C0500000003 > 40.54 > 50.805 > 10006869 2 18265326210596094171 10616163 171 18048318834078509545 10816530 23 16844998117372251456 1100329 8 18337957912743621321 11014199 57 18052254287057938111 12553582 1 18410004446739836101 13122387 1 18121497947467257465 13140716 1 18339919441113215928 13402501 40 18334303054504216649 13642711 20 14583337423906325965 14866123 147 18120920717249549186 19591789 44 18050007688649874386 20261772 1 18413672391754862360 21796203 349 17901427568163513009 22113638 7 18409732897917687265 338550 245 18190744116311856126 463206 1 18410014381589847177 6433294 58 17327742799404875233 6438718 38 18202561812709549382 > 491.01 9 5.71 1.38 2.5 1.33 0.47 1.81 -2.06 3.12 0.58 0.54 -0.98 -0.74 > 980.509 > 292.5 > 2 5 10 $$$$