60482018 -OEChem-05052419233D 52 54 0 0 0 0 0 0 0999 V2000 -4.7293 -0.5908 -0.9802 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 -1.4470 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -0.2083 -2.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -2.2792 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 -1.2484 -0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -1.8260 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -1.0190 0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.3900 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -1.8112 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 -1.2096 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -2.6274 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 -1.7505 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 0.8849 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 -0.9635 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 2.0633 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8371 0.8717 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -0.3735 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 3.2287 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 2.0371 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 0.3857 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 3.2156 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 1.0313 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 -0.4872 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 0.9176 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 0.1582 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 1.8373 -2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 1.6001 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 -0.0167 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 0.4581 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -1.0008 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -2.4659 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -2.0283 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 -0.5757 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -3.0120 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 -3.4897 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 0.0707 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -1.4189 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 2.0971 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 -0.0350 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -1.5650 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 4.1462 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 2.0269 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 0.4868 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 4.1229 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -1.0756 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 0.0592 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 2.8834 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 1.4335 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 1.8280 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3635 1.2402 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7811 2.6848 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 1.4075 0.5139 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 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 60482018 > 1.2 > 1 19 24 83 49 56 67 77 79 11 16 66 22 65 74 75 27 70 51 43 15 10 59 81 28 38 80 63 50 25 13 42 62 34 46 9 23 73 41 12 35 31 4 29 76 60 8 40 72 6 45 82 78 20 53 3 48 52 37 32 68 61 26 17 71 2 84 30 54 47 58 55 57 39 21 36 7 69 33 5 64 44 14 18 > 36 1 1.45 10 0.3 11 0.3 12 0.57 13 -0.01 14 0.43 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.14 25 -0.15 26 0.14 27 0.14 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.85 6 -0.66 7 -0.87 8 0.36 9 0.36 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 6 13 15 16 18 19 21 rings 6 17 20 22 23 24 25 rings 6 5 6 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039AE1E200000001 > 67.1533 > 40.614 > 10 15 16515681161081675278 100830 2 18335712598188602440 10369192 42 16917075456150195095 105312 117 17346596365603818935 10670039 82 18272647952434362985 11315621 246 16916489484992999679 11477941 20 17631432592975273845 11578080 2 16844464739112578375 12390115 104 18271812289416687395 12422481 6 17604149216611039764 12596602 18 17385443232773973641 13167372 99 18335699434635287266 14251751 18 10737293449867639844 14347329 18 18342735213335292378 14856354 85 18270682090538381919 15163728 17 17987806206932460967 15183329 4 18409164437637139692 15188451 53 12324249390205940529 15348495 7 13551193298918228558 15604295 49 18058444491322857872 1768 23 18263946396122326128 17913733 40 16515683308348922874 19958102 18 13758354458087569612 21033650 10 17704075100785744539 21302155 148 18339083674726545113 21458453 9 13768219328141351454 21599406 157 15410890782217979676 21756936 100 18413389838910087443 21774942 28 18202002132397618608 22122407 14 18188782768046532408 22956985 138 17106798644477184651 23198884 109 18130787875549941982 249057 3 9007063465915577779 2838139 119 18344142592571769752 312425 54 13407063765583142180 328310 18 17632303362622538753 3680242 22 18040150696135683124 392239 28 16226053296665278968 397830 11 12973895861595451238 4098825 35 17917156005279689494 445580 204 18413109468346587944 4487111 67 18124595280071142104 46194498 28 16414618510226681202 5104073 3 17313659482136126674 5364581 5 14562824277890095599 5937810 71 18189913070801626444 6299153 45 18262510374270840570 636775 72 18269551801586516864 6608658 132 18200861929542558309 7808743 9 18342174423829619715 9953998 17 12035442844101884094 > 526.95 19.9 3.13 1.81 27.29 1.34 -0.24 12.65 -0.64 -4.26 0.83 -0.55 0.42 -3.3 > 1099.313 > 299 > 2 5 10 $$$$