5282227 -OEChem-10101914413D 45 46 0 1 0 0 0 0 0999 V2000 -1.3517 1.1581 -2.1867 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 -2.6756 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 -1.9329 1.4192 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 1.9004 -1.3721 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 -0.6043 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -1.5916 -1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 1.2312 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 1.1485 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 0.0024 -0.1651 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1399 -0.2557 0.2807 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1305 1.8902 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 2.0179 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 -0.2526 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -0.8962 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8444 0.3068 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -1.1765 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 0.0091 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -0.7689 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 0.3972 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 -1.5538 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 -1.1728 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 0.7782 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9842 -0.0067 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3474 0.4011 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 1.6468 2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 -0.2405 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -0.5671 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 2.2668 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 2.7486 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 1.2752 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 1.4558 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 2.7467 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.5740 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 -0.9775 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0812 1.0285 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -0.8420 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -2.2699 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 0.9272 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 -0.7208 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7996 -0.3906 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 -0.4840 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 0.9412 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0321 2.2303 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1196 0.7808 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3717 2.2788 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 14 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 5282227 > 1 > 1 454 35 81 515 400 382 335 185 423 167 421 85 17 510 133 58 113 265 38 271 206 23 448 234 140 42 470 109 316 331 50 203 473 75 141 395 147 18 393 8 146 483 443 14 184 235 240 301 205 506 497 74 9 31 251 200 142 511 303 104 125 340 436 123 155 219 182 129 130 215 45 375 383 269 280 30 226 13 196 21 283 496 4 247 193 308 267 29 22 198 187 36 387 460 501 439 103 453 444 57 257 19 294 188 232 78 54 157 209 218 39 86 5 165 357 41 362 149 313 434 467 201 124 437 329 266 151 204 388 37 34 462 11 177 430 10 26 > 29 1 -0.19 10 -0.1 11 0.09 12 0.09 13 -0.19 14 0.72 15 -0.29 16 0.42 17 0.14 18 -0.14 19 0.19 2 -0.19 20 0.19 21 0.19 22 0.19 23 -0.14 24 0.42 25 0.28 26 0.1 27 0.1 3 -0.19 34 0.15 35 0.15 4 -0.19 5 -0.43 6 -0.57 7 -0.56 8 -0.19 9 -0.06 > 7.6 > 5 1 17 hydrophobe 1 6 acceptor 1 7 acceptor 3 8 11 12 hydrophobe 6 18 19 20 21 22 23 rings > 25 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 005099B300000001 > 48.1999 > 25.372 > 10319926 262 18260259789790267090 11089746 13 17704065222640220024 12236239 1 15985102994144439806 12403259 118 18201157770942196230 12507557 5 18342452677723224456 12596602 18 15357705192457416468 12633257 1 18261110806925453564 13583140 156 17604410951675601302 14123256 34 13334742327250816520 14341114 176 18113897152813204036 15163728 17 15409514082470577729 15238133 3 18272941539640997320 15475509 35 14563681936337607017 16110190 28 18260544572045023372 19784866 240 13190348967518782079 200 152 12901541351614350479 20511986 3 14836112248666620196 21033648 29 18131081428032555574 21298829 104 17132119013266784792 21307412 95 8862644786939747777 21403212 168 18408886201366600177 21637258 2 13840559522848878041 22122407 14 17632588162246899633 23559900 14 18264225663390895454 2838139 119 17489588918718493561 351380 3 14490189410314558554 3737641 26 15937794248103294314 392239 28 18113623395544649041 5104073 3 18189617310013985608 5385378 56 18200594701262882206 57724786 102 18200306753781064688 7970288 3 13840259273984872848 999808 66 16443064985008542264 > 467.79 17.33 2.05 1.75 12.97 0.19 -0.29 8.8 9.99 -1.42 0.44 -1.01 0.34 0.02 > 980.106 > 266.8 > 2 5 10 $$$$