68626010 -OEChem-04182408253D 36 37 0 1 0 0 0 0 0999 V2000 -1.2221 3.1106 2.2332 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -1.7543 -0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -2.2350 0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6985 -1.7647 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -0.3023 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 -3.7459 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -0.8964 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 0.3914 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.2679 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 0.5630 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.2067 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -1.3076 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -2.5682 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.8567 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 -0.4310 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 1.9372 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 1.5809 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 2.6448 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 2.4462 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -1.8138 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -4.2472 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -3.9870 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -4.1772 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 0.7058 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.1710 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 -0.4497 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -2.3083 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 -2.1761 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 -3.6437 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 1.5292 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -0.7520 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 1.9774 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 2.6376 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 3.0363 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 3.3396 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 3.5143 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 68626010 > 0.8 > 1 145 541 559 275 658 79 502 540 688 690 213 520 377 143 341 571 83 560 616 376 82 80 233 586 202 318 4 469 108 672 757 279 110 119 476 106 127 533 9 583 153 557 574 19 613 10 194 3 232 242 542 5 117 11 217 281 397 726 654 94 258 396 204 2 69 745 638 111 103 48 471 65 12 707 6 490 134 483 567 190 53 89 32 326 68 169 173 372 264 628 501 686 37 224 46 339 615 138 43 97 632 348 635 379 416 246 67 648 413 131 354 136 44 545 336 56 349 460 139 206 436 609 122 118 234 20 96 248 410 124 706 13 311 36 212 7 208 144 8 163 332 440 482 16 325 22 216 98 140 18 49 356 424 699 362 114 315 17 219 14 45 714 165 128 64 142 60 215 15 175 475 24 411 29 33 30 237 505 727 251 244 25 31 162 496 40 399 408 > 28 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.3 14 -0.15 15 -0.15 16 0.11 17 -0.15 18 0.14 19 -0.15 2 -0.36 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.42 30 0.15 31 0.15 32 0.15 36 0.15 4 -0.17 5 0.03 7 0.08 8 -0.15 9 -0.14 > 4 > 5 1 1 hydrophobe 1 13 hydrophobe 1 2 acceptor 6 5 10 11 16 17 19 rings 6 7 8 9 12 14 15 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0417265A00000001 > 60.4039 > 25.372 > 10382601 240 17474405577544616522 11370993 70 18263626416499738196 11640471 11 17627789712845821161 12054548 360 17690281937978993922 12788726 201 18128555906017169265 128993 33 18122660225578590792 13027679 85 17764600106791684213 13140716 1 18337675209094742026 13583140 156 17240762826986295689 14713325 29 17033942645735262550 14787075 74 18342736313364046445 15442244 35 18334005099917507650 16945 1 18264774259473643271 18219364 16 18043816377033388861 18981168 100 18127717961754317134 192875 21 18266436781189475740 20510252 161 18338797926235964162 20642791 105 18263339491473078043 20715895 44 18188754086254644325 20905425 154 15674660683615411846 22749437 52 18411409588561927880 23419403 2 17764843073202467255 23557571 272 18201721803179890178 350125 39 18336561438023042990 352729 6 18411135822877615567 474 4 18194401078700296409 539174 4 17406839483847553153 6992083 37 18187362087079632116 74978 22 18335424526083304086 81228 2 18194705853800780363 > 391.08 5.42 4.21 1.45 3.47 1.14 -0.33 -1.77 0.46 -1.7 -1.19 -0.51 -1.3 -0.9 > 813.221 > 229.2 > 2 5 10 $$$$