5355858 -OEChem-03121602023D 45 45 0 1 0 0 0 0 0999 V2000 -0.8839 -0.7136 0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -2.5979 0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.5366 0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2793 -0.5839 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 0.3962 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.2550 1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -2.4484 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 1.3219 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 2.5145 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -1.3888 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -3.7053 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 3.0743 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 3.3958 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -0.3843 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -0.7914 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 0.1083 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 1.4415 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 -0.3962 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7762 2.2933 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 0.4554 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 1.8002 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 -1.1721 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 0.0054 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 -0.1537 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 0.9604 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -1.5695 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 -2.6500 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -3.1113 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -2.0141 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4019 0.9572 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 -4.2132 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -4.2471 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 3.3769 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 2.3772 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 3.9599 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 4.3686 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 3.5536 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6133 2.9522 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.6563 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -1.8528 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 1.8638 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 -1.4410 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 3.3393 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 0.0717 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 2.4629 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 2 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 5355858 > 1 > 2 357 57 123 178 194 126 189 33 12 338 520 281 1 317 262 220 81 131 232 324 18 101 32 183 258 370 292 223 174 9 138 361 159 24 116 484 325 243 16 79 92 69 293 133 285 201 487 255 441 508 349 503 41 90 240 253 23 59 187 158 3 371 125 468 359 34 445 103 401 439 354 110 395 4 467 22 342 65 275 143 112 20 322 91 250 269 385 144 475 17 373 289 29 397 402 74 191 198 86 155 118 387 251 458 210 102 229 63 122 175 215 331 163 45 152 38 195 234 408 478 14 28 97 245 485 297 153 389 31 7 279 463 106 108 > 30 1 -0.43 10 0.71 11 -0.3 12 0.14 13 0.14 14 -0.14 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 29 0.15 3 0.42 30 0.15 31 0.15 32 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.14 7 -0.29 8 -0.29 9 -0.28 > 8 > 4 1 11 hydrophobe 1 2 acceptor 3 9 12 13 hydrophobe 6 16 17 18 19 20 21 rings > 21 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0051B95200000002 > 53.8653 > 20.297 > 10411042 1 17834113426781991383 12107183 9 18191575360088012770 12390115 104 18336557048819154363 12788726 201 18263629827416506011 13073987 5 18188205511630888370 13885169 86 18336836311951907561 13944108 23 17620189832967801121 14251764 38 18337393871684261132 14251764 75 18126573310733203105 14257110 125 18337670815781398733 14347329 18 18412821361397287776 14508225 48 17767673224870769831 14790565 3 18268148647964543233 14931854 50 18200867362771782637 14950920 106 13334746712581348261 15163728 17 18058737884125906383 15198563 99 18198896110606520687 17834072 32 18408885122438115756 17844677 252 18265058110173572716 17959699 21 18411136944148676264 20101258 96 17977670032806648771 20645477 56 18271815648171218995 21033648 144 17700976810837598728 21033648 29 18341324595894186440 21279426 13 18341620283149573412 21401589 2 18260272911010412577 21426921 1 18339641273440814079 23402655 69 18411135849179766638 23559900 14 18202567259693840806 270888 7 18337389319256219445 283562 15 18189047767439551203 2838139 119 18339918229990155421 314194 84 9221502343782353341 394222 165 18046619015515188259 5104073 3 17894346653208472530 5283173 99 18342174509755306616 531348 171 18341895208048495790 59124914 9 18335983069474275696 59682541 35 18114760257131672025 6327066 14 18336824187559534933 633830 44 18040713706134685826 7288768 16 17968099677502736273 7808743 9 18410288112355271265 90127 26 18263369251818456290 > 420.43 14.55 4.3 0.96 13.59 0.06 0.14 14.66 -2.24 -6.86 -0.07 -0.59 -0.47 0.01 > 853.09 > 244 > 2 5 10 $$$$