56592962 -OEChem-04192413073D 58 61 0 0 0 0 0 0 0999 V2000 -0.7144 3.7953 3.0590 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 0.0000 -2.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -3.2812 0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 1.6676 -1.0909 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 0.7424 -1.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 -1.1356 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.1742 -2.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -0.6235 -1.9198 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 3.1532 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 0.9699 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 1.0363 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 1.7139 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 3.5487 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 -0.3753 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 1.6170 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -0.4266 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9367 -2.8536 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -1.0736 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 0.9187 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 -2.4685 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 4.3606 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 0.3257 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 3.1717 1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -0.5420 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5282 -3.3384 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 -3.9255 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5839 -1.2564 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 4.5728 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 -1.6238 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8412 -1.5866 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 -2.3214 2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 -2.2843 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 -2.6517 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 3.5945 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 3.5797 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 2.3798 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 2.2633 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 -0.9013 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 2.6480 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4944 -1.9688 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -2.1093 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1467 1.4319 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 -0.5901 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 4.7743 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.6766 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 2.5581 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5856 -3.5979 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4521 -2.5620 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9963 -4.2210 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 -3.5919 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 -4.1462 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -4.8588 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 5.1479 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -1.3919 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1351 -1.3074 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 -2.6099 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7304 -2.5410 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1117 -3.1953 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 11 2 0 0 0 0 3 20 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 7 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 21 1 0 0 0 0 13 23 2 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 28 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 56592962 > 1 > 1 73 135 78 104 98 87 151 203 20 90 27 88 110 174 136 161 144 124 146 122 177 40 190 41 127 130 148 178 206 17 189 175 92 81 111 145 185 33 100 30 169 89 57 117 79 65 59 93 172 183 82 53 120 11 109 116 131 46 101 198 194 56 29 97 134 193 132 197 60 6 64 108 165 39 182 84 32 51 204 75 114 86 45 150 200 62 123 209 50 96 26 94 160 35 138 105 129 205 140 67 55 181 118 13 187 125 70 28 137 164 207 170 44 69 168 113 196 31 141 19 157 167 68 180 173 147 166 63 208 91 76 201 85 48 188 195 192 36 149 74 49 159 107 14 115 128 25 163 143 71 38 179 9 199 54 155 34 103 8 22 176 106 7 153 15 24 184 2 186 112 3 156 43 42 142 61 121 126 66 18 95 80 139 77 83 47 99 72 133 162 37 21 58 10 5 158 191 154 171 202 23 16 102 4 12 52 119 152 > 45 1 -0.08 10 0.12 11 0.57 12 0.32 13 -0.18 14 -0.15 15 -0.15 16 0.12 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 -0.15 22 -0.3 23 -0.11 24 0.17 27 0.05 28 -0.11 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 38 0.15 39 0.15 4 -0.48 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 0.31 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.42 8 -0.23 9 0.48 > 10 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 17 25 26 hydrophobe 5 1 13 21 23 28 rings 5 5 7 8 22 24 rings 6 10 14 15 16 18 19 rings 6 27 29 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035F8A4200000001 > 95.611 > 40.597 > 10049733 135 18130493236471732697 10074138 170 17985836934436729809 10319688 67 17771625650902062993 10622 236 18040712571857034206 11062273 23 18058455305253669997 11136131 41 17695627746972715225 11297750 10 18337382860026476293 11399510 152 17916005890606032890 11456790 92 18338531815570529915 12758862 65 18272094958210333458 12788726 201 18271540748884371276 12988421 55 14835825246093432428 13782708 43 18189899902246870959 14068700 675 18334857216674754074 15131766 46 13901038060649406176 15347590 135 18268700779633805520 15803439 3 13045941317623674289 16993427 108 18410285939239391599 19315092 285 18333450962978430580 19841028 212 18040713705506997050 21033648 144 15122638352010544628 21033648 29 16128108767146806563 21344244 78 16915959520557034105 21585483 132 17168410594161386666 21639891 77 18413102849744423665 21792965 20 18193245664500830611 23523787 8 13767920264878152665 23569943 247 18262241136047067499 25025965 108 16373235990020275130 27425 322 11671789264493603901 32027 91 18195805404953882087 3418910 222 18343301458452750504 3886686 26 17691973656835902414 406291 66 18186235143127406962 42767 28 16081086017306607963 437795 139 18261667091696241352 439807 62 17967533497586871151 474113 269 18335972169417783623 484985 159 18263640671823474881 5104073 3 18271251603053910641 57035037 87 14548444771246045585 5718773 13 18187081775680921439 5874358 3 18057589070912698519 6636798 310 18337379475338753906 6697151 62 18199460147259968109 96874 4 17822003186590907946 9896288 288 18127693729554231334 9981440 41 16985736507961427436 > 646.33 20.36 6.22 2.37 13.07 4.07 0.82 -36.78 6.98 -9.84 5.13 1.87 1.32 -1.87 > 1376.24 > 361.8 > 2 5 10 $$$$