70636283 -OEChem-04232413003D 59 59 0 1 0 0 0 0 0999 V2000 -5.0048 0.0958 -2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 0.0775 2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -3.0944 -1.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 3.4776 -1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 1.6101 -1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 0.7203 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0003 -0.1464 -0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2915 -0.8046 -1.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1185 -1.1288 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 1.0439 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.0899 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.8932 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -1.1912 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.1835 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -1.2662 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 3.0387 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -2.3154 -0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5872 -1.7198 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 2.4358 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -2.7807 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 3.3073 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -2.1868 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -3.2424 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 2.6848 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 -2.6018 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 1.6509 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 0.5218 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -1.7066 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 -2.1165 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1936 -1.0279 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 0.1293 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 1.5976 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 2.8399 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 1.3839 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -1.9237 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 1.2371 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 2.7004 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 -0.3491 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -0.5425 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 4.0139 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 3.2357 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -2.9944 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -1.0364 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -1.1273 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.4485 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 2.2718 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 -3.4156 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 -3.4338 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -1.5119 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 -1.5732 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 3.4454 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 4.2863 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -3.5130 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -3.8460 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 -3.9218 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6743 -1.9387 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.0161 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 -3.3727 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 3.0811 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 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 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 70636283 > 1.4 > 1 132 154 5 8 59 42 14 58 91 70 87 78 51 123 177 170 88 45 53 56 109 145 149 162 113 93 67 121 108 80 17 13 151 40 133 28 167 20 118 33 136 44 171 22 176 32 107 129 11 112 120 128 156 101 49 55 37 164 158 60 34 43 84 31 6 38 150 81 66 115 35 36 61 47 98 18 73 126 104 105 23 27 173 46 102 95 139 143 71 19 163 69 147 127 72 52 117 7 41 168 134 137 54 97 75 161 68 110 26 172 76 12 74 10 15 148 157 16 119 144 96 30 135 111 90 152 114 124 138 48 99 57 153 100 174 77 94 4 155 86 39 106 160 175 140 82 25 165 9 62 159 24 50 3 63 85 116 29 131 141 83 64 125 65 103 122 92 21 169 2 142 79 146 89 166 130 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 1 > 3 > 0 > 1 > 0 > 1 > 3 > 0435D2FB00000001 > 21.4367 > 66.031 > 10190108 129 17615699865761768131 10670039 82 18057046809911121502 11595378 159 17978771430041320754 12166972 35 18336251354416769558 12202916 173 15106866260982900632 13941206 138 17975421527332813740 14931854 50 18057902400891216284 18336668 15 18339632344419505552 20642791 178 18342461387774651585 20771845 171 18041836350318772197 21360443 120 18190185775138282140 469060 322 18046905983855102098 474144 1 18411705391781386716 5282940 2 18411709806949887616 > 485.14 12.26 4.99 2.01 1.38 2.2 -0.11 -5.78 1.68 9.69 -0.3 0.03 0.6 -4.28 > 944.725 > 293 > 2 5 10 $$$$