46903099 -OEChem-03192406273D 72 76 0 1 0 0 0 0 0999 V2000 -1.3812 1.9736 2.1434 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 1.1013 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 3.3422 2.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 1.7037 -2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -4.1443 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 1.9651 0.4488 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.0601 1.5051 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 -1.6095 0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 -2.8257 -0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 -2.8262 0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 2.8108 -0.4007 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1735 3.4683 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 1.1782 2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 1.9663 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 1.8898 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 0.6746 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 4.2723 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 4.3588 -2.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 0.5841 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 0.5056 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 -0.8538 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 1.2026 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -0.3480 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -1.6121 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 1.0459 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 -0.5046 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 0.1924 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 0.0296 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -4.0147 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -3.9851 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 1.0807 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 -1.1782 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2553 0.9240 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 -1.3350 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 -0.2840 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 -3.8257 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -3.8907 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -0.4517 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -4.0856 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 3.6241 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 2.7073 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 1.2027 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 0.1309 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 2.9775 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 1.6395 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 0.5866 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -0.1628 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 5.1092 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 4.6943 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 3.6830 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 5.0828 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 3.8072 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 4.9305 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3474 0.7527 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0317 0.7957 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 1.8401 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -0.9014 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 -1.4034 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 1.5795 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -1.1585 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -4.1226 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -4.8784 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4832 2.0489 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -2.0341 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8920 1.7526 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 -2.2822 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -3.6795 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -3.8060 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6831 -0.1503 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5767 -1.4931 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7764 0.1545 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -4.1959 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 4 14 2 0 0 0 0 5 30 1 0 0 0 0 5 39 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 23 26 2 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 36 2 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 46903099 > 1.2 > 1 32 52 154 222 123 215 196 68 209 190 80 125 166 64 264 199 142 159 76 127 192 115 42 41 211 74 61 253 73 169 38 255 104 82 152 103 91 137 144 229 191 134 164 250 92 172 220 116 200 18 221 147 185 81 133 16 261 153 2 141 55 259 25 247 20 174 85 146 136 98 53 258 231 223 86 195 149 238 187 236 54 184 26 9 117 140 214 35 135 119 33 90 182 212 216 181 67 160 210 6 173 243 203 128 235 178 252 132 51 241 95 262 226 131 31 254 66 242 118 139 23 8 69 263 194 72 240 228 188 94 113 198 233 49 59 65 197 84 217 27 180 22 24 124 14 245 204 71 15 106 171 260 62 161 207 179 206 129 13 63 163 101 227 3 213 112 249 4 114 186 177 158 201 100 202 256 232 138 189 120 40 145 162 77 130 246 34 167 97 99 93 143 237 11 30 50 45 225 43 219 79 156 56 183 7 218 224 107 170 168 39 21 251 175 126 248 29 70 157 111 105 165 75 28 230 193 109 78 47 148 176 44 60 19 36 257 88 58 244 121 10 208 155 150 151 205 37 89 5 87 108 102 83 110 12 48 234 46 57 96 122 239 17 > 46 1 1.33 10 -0.42 11 0.42 13 0.11 14 0.57 15 0.3 16 0.5 19 0.48 2 -0.65 20 -0.14 21 0.05 22 -0.15 23 -0.15 24 -0.3 25 -0.15 26 -0.15 29 0.44 3 -0.65 30 -0.04 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 -0.15 38 0.14 39 -0.01 4 -0.57 5 -0.28 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 72 0.15 8 -0.23 9 0.31 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 12 17 18 hydrophobe 5 5 30 36 37 39 rings 5 8 9 10 21 24 rings 6 20 22 23 25 26 27 rings 6 28 31 32 33 34 35 rings 7 1 6 7 11 13 14 15 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBAF3B00000001 > 88.5857 > 50.768 > 10032420 55 17630591345756484488 10462674 296 17908693278808335054 10815517 723 18335420188467294966 11434127 23 17917429766252556268 12104220 1 18273496754469004144 12522641 33 18046332051976695645 13761468 95 18260816086248971431 14068700 675 18271527623031258667 14117953 113 18409164407704036831 14725015 67 18198340870082822119 14856354 85 16845286159570788364 15021287 119 17458064893646873470 15264996 142 18115606931833148954 15276724 80 18338796853316852334 15297060 5 18131074809868040331 15439362 3 17542775413598811684 15461852 350 18333737901886648076 15890870 6 18409725175952072271 17686467 74 18336826502911073160 19309040 13 12362893534620201135 19311894 1 18119806065287314242 19958102 18 18340488872536245070 21796203 349 17900013635328303657 23191077 185 18186512191168572640 354706 35 18047165507211414551 469060 322 18335717056659366539 5080951 261 18270382950439589190 56638632 33 18053947526702001633 70634741 139 18339642351946590420 7226269 152 18201721785968716874 > 758.07 16.09 6.13 1.85 42.26 3.53 -0.81 2.83 -0.14 -7.95 2.32 -2.09 -1.74 -0.65 > 1619.666 > 422.6 > 2 5 10 $$$$