26208946 -OEChem-04242416103D 44 47 0 0 0 0 0 0 0999 V2000 -0.7393 -3.2010 -0.6085 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 -1.8230 0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 2.7217 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 1.1769 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1534 -0.6197 -0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -0.7812 -0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -1.1412 -0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 0.4300 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 -0.9520 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 0.6118 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 -1.5710 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -1.5747 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 1.5472 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1656 1.8599 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 2.8019 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 2.9535 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 -2.9129 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -1.5320 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 0.2560 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 0.1529 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 1.4547 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -0.8455 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 -0.7482 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 1.5517 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 0.4503 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 -3.0170 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 2.7510 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 -2.6002 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 -0.7951 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 1.4759 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2434 1.9790 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 3.6674 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 3.9372 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -3.7196 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -1.9042 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 2.3199 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -1.7495 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 0.4629 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -2.8765 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -3.4107 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -3.7705 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.5926 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3498 2.0509 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2198 3.7562 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 26208946 > 0.8 > 2 26 41 37 23 34 22 3 47 46 19 27 24 32 21 17 40 25 42 1 6 33 31 8 5 28 45 20 10 30 7 44 29 12 43 39 18 36 4 35 9 15 11 38 13 16 14 > 36 1 -0.08 10 -0.15 11 -0.3 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.11 18 0.44 19 0.09 2 -0.36 20 0.54 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.27 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.03 6 -0.57 7 -0.49 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 5 1 6 12 17 18 rings 5 5 8 9 10 11 rings 6 19 21 22 23 24 25 rings 6 8 10 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 018FEAB200000002 > 79.4234 > 50.839 > 10 15 18335431162319609337 10554248 39 18339632361235735806 10595046 47 18337669814542218318 11756154 67 17618786856568621662 11991303 11 16702019841446606605 12107183 9 18265608784926326754 12236239 1 18334574646312675435 12422481 6 17749392507832892141 12596602 18 17967531298515578003 12788726 201 17775013370849266680 13073987 5 18335984254600561962 13167372 99 18410855443285883338 13782708 43 13623820465886603273 13785724 45 17907579121589972802 14251764 75 17984436148502539553 14394314 77 18411144649415996569 14466204 15 18342737369371886227 14790565 3 18411139112663938494 15183329 4 18342460330758814398 15250474 111 18267851939045139742 15604295 49 17985826171924315456 1577012 14 18410293614266484069 16120349 21 18122903128013458442 17818456 19 18412262818201098022 19611394 137 18115884052388319795 20511986 3 18334847346856121864 21236236 1 18413387631776802333 21279426 13 18129105523985668734 21315764 268 18407754841754724509 21421861 104 18041263406388033274 21703447 108 17267767094188590699 23559900 14 17987513887052597120 23569943 247 16879330230764364770 2838139 119 18059564768441379581 3004659 81 18412547592219399518 350125 39 18413108394472940537 3610482 184 18341055219301921551 394071 54 16298678278080454390 4073 2 18041564762415072050 4197921 191 18408885161198322977 44249763 50 17201908448545950816 445580 37 18267316489777526660 5104073 3 18113613521536473746 513202 73 16951680273251216046 6299153 45 18265894661716839299 6327066 14 18410854327127721293 6328613 192 18410012169449567980 636775 72 18126001813858400032 6700243 42 17265856117431227127 7226269 152 17775001258809103947 7808743 9 18413107281923144267 9965369 4 18338511933212049667 9981440 41 18409737227693433275 > 526.95 18.72 3.92 0.78 7.99 0.15 -0.05 -9.99 -1.27 0.36 0.07 0.46 0.14 -3.02 > 1153.089 > 289.6 > 2 5 10 $$$$