50904121 -OEChem-04252404153D 57 61 0 0 0 0 0 0 0999 V2000 -2.5027 3.2772 0.3795 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 2.8428 0.7645 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 3.7326 1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1687 4.1260 -0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 -1.6331 -1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -2.8743 -1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -2.5156 0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 1.7663 0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -2.9296 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -0.9939 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -0.4232 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 0.1093 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 0.7222 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 1.2289 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 -1.8654 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 2.7731 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -3.9282 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 2.3269 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -3.5478 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 2.2749 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 2.0382 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 -3.4055 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -3.3387 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 2.1063 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -3.0558 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 -2.8510 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -2.9849 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 2.8189 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 1.2308 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 -2.5318 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 2.6560 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 1.0679 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 1.7805 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0849 -1.6394 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -0.0344 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -1.1834 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 -0.2959 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 0.5417 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 1.1458 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 0.3344 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 0.8595 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 2.0157 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 -3.0621 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -4.0798 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -4.8716 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 2.2241 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 1.6763 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -3.5620 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -3.4539 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -2.8229 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 3.5079 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 0.6551 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -1.5389 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -3.2618 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 3.2110 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 0.3830 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5829 1.6528 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 5 15 2 0 0 0 0 6 25 1 0 0 0 0 6 30 1 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 50904121 > 1.4 > 1 81 39 62 13 60 70 84 55 72 41 68 40 71 79 48 64 11 54 2 29 17 22 3 26 76 51 77 83 59 42 7 57 5 24 15 65 36 78 85 28 74 23 27 52 61 20 66 4 34 32 69 9 38 21 80 30 46 63 67 75 10 73 16 18 19 12 8 50 44 43 58 25 31 47 35 14 6 33 37 82 53 45 56 49 > 42 1 1.5 10 0.06 13 0.36 14 0.36 15 0.57 16 -0.02 17 0.44 18 -0.15 19 -0.14 2 -0.08 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 0.05 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.56 31 -0.15 32 -0.15 33 -0.15 4 -0.65 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.36 8 -0.85 9 -0.73 > 8.8 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 16 18 20 21 rings 5 6 7 25 26 30 rings 6 19 22 23 25 26 27 rings 6 24 28 29 31 32 33 rings 6 8 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0308BC3900000001 > 68.8625 > 55.998 > 10864689 126 17762622790112117934 11513181 2 18202562873867613678 12156800 1 16050176353158094227 12422481 6 18267843096023488826 12788726 201 18049446134840762996 12978246 48 18337106894563722194 13122387 1 16752403484389366159 1361 2 17402044501239210001 14251757 5 17976265952020469588 144659 178 18192158307135026572 14647877 51 18340771451525207342 14725015 67 17617094050504998755 15001296 14 18337391543922165145 15297060 5 18129106786959073282 17627616 140 18334572460485883010 19930381 70 16753247909514755129 20764821 26 18264761060980782414 21133410 38 18201446848591107307 21796203 349 17330028727133943402 22113638 7 17763742491589926222 238918 7 18272089465595449510 25265897 201 17485388689483924935 3027735 51 18411131463744273081 338550 245 18335421279494411588 373842 8 18335979882545738706 463206 1 18121500421547774643 5309563 4 17041757591758526460 6287921 2 18269839731054463218 9543594 6 18410577241179844670 > 647.51 9.56 7.05 1.53 5.33 2.57 -0.06 -3.93 -0.34 -0.36 0.1 -0.1 0.06 -0.27 > 1387.972 > 360 > 2 5 10 $$$$