60167906 -OEChem-04252405583D 50 53 0 0 0 0 0 0 0999 V2000 -0.5453 3.5499 0.8973 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 1.0551 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 0.4602 -0.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 2.0514 0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 -0.4712 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 0.1435 -0.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4487 -0.0962 -0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -1.0003 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 -1.0054 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -0.1145 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 -0.6625 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -2.3272 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 -1.9283 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 0.8541 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 -0.1464 -2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.2173 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 -1.9604 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -0.2844 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6420 -1.0694 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 1.3856 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 0.3639 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -0.9960 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -0.4111 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 0.3006 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -1.0594 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 2.6476 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 2.9277 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1194 -1.1206 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4210 -0.8691 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 -0.2323 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 -0.5772 3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0918 0.2928 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 -1.4299 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 -2.5680 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -2.2592 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5113 -3.1656 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2639 -2.6331 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 0.5410 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -0.4031 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -1.0210 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9489 -2.6789 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 -1.0944 -3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 1.6457 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 0.9211 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -1.5040 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 0.8197 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -1.6260 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 3.8939 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 -1.6880 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3249 -1.1987 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 2 43 1 0 0 0 0 3 14 1 0 0 0 0 3 20 2 0 0 0 0 4 14 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 60167906 > 0.8 > 1 95 98 147 142 61 91 68 138 107 55 57 97 101 43 69 62 52 71 8 29 59 155 79 151 143 30 89 129 145 93 134 70 38 76 67 17 22 83 56 82 7 86 35 75 87 99 32 123 51 125 128 45 113 5 6 37 103 78 110 150 137 16 136 81 156 4 111 108 27 54 47 115 19 114 127 41 141 20 122 119 44 34 104 48 14 112 25 117 144 63 152 72 50 42 53 74 90 118 39 77 109 15 33 64 130 124 135 66 9 92 11 146 3 102 36 121 18 154 26 65 31 132 24 28 12 94 46 21 2 120 153 126 96 133 116 105 100 106 10 131 88 49 23 40 73 58 149 13 84 139 140 85 80 60 148 > 38 1 -0.19 13 -0.15 14 0.62 15 -0.15 16 0.51 17 -0.15 18 -0.14 19 -0.15 2 -0.87 20 0.41 21 -0.15 22 -0.15 23 -0.02 24 -0.15 25 -0.15 26 0.19 27 0.16 28 -0.3 29 0.08 3 -0.62 37 0.15 38 0.15 4 -0.62 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.59 50 0.15 6 -0.42 7 -0.23 8 0.14 9 -0.14 > 6 > 8 1 2 donor 3 2 3 20 cation 3 3 4 14 cation 3 8 11 12 hydrophobe 5 5 6 7 28 29 rings 6 18 21 22 23 24 25 rings 6 3 4 14 20 26 27 rings 6 9 10 13 15 17 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616E200000001 > 89.068 > 40.733 > 10 15 13039191411487733767 10391435 84 17822569516677777642 10577160 183 10953733469711987992 10674148 151 18333728019087875953 11135926 11 17603585192879189483 11200772 48 14851606591693644203 11273773 118 11167944657965693457 11315181 36 18040437693707087501 12082328 90 13623531259773210947 12166972 35 18040719186449834452 12236239 1 18260829255483252884 12760667 363 18409169926568239043 13631057 29 18411695474221930385 13673619 4 17489298711519050792 13782708 43 17775006726978042766 14849402 71 15266483180210537906 14856354 85 18272931665126309686 15064986 266 17677049032751337557 15183329 4 15791722001605916706 1577012 14 18261395495445088812 16114785 44 16700627680271606409 17686467 74 18334012814101186600 18927931 339 18341617005783389701 19427546 20 18339075978519892221 20721686 56 18341044233140094440 21054139 6 18334855000799008286 21796203 349 18126310724752745097 2260408 40 15482404088183319988 2303208 19 17131837530369766460 23559900 14 17896036710213281549 249057 25 18187091633485343460 25025965 108 18128516228777700710 4015057 19 15647635439656310180 4073 2 18264214621340894906 484985 159 18113912580736821035 4938544 92 16773525373995939833 49967989 163 18188221956723418114 57527295 17 18189031159465123063 5969126 39 18343577439200385869 6328613 192 8430303654886138958 6431902 208 18408325479826043675 6673363 416 18343591746723477036 70634741 139 17240773929355391066 9862886 166 17822013133265309995 9953998 17 16702024180007295251 > 559.65 22.7 2.5 1.87 42.17 1.98 0.04 -12.37 -2.26 -3.67 1.16 -3.97 -0.78 -0.95 > 1224.075 > 305.1 > 2 5 10 $$$$