46247594 -OEChem-04192407403D 63 66 0 0 0 0 0 0 0999 V2000 1.4153 1.4785 -2.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 3.7983 1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4358 2.4084 -0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7303 -2.9495 0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -6.2514 0.3637 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8693 -5.1816 0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 0.5568 -0.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 2.6422 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 1.1820 1.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -5.2248 0.0742 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6332 0.6407 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 1.7444 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -0.6065 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 1.5513 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 3.6763 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 2.8214 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 3.2467 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -1.8207 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -0.3627 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 1.8483 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -0.2612 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 0.8443 2.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 3.1877 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 2.9068 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -2.9734 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -1.7958 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 2.4487 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 2.7888 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 2.5079 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -4.1012 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.9236 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -4.0763 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 2.0319 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 0.6633 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3710 -0.6632 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 -1.7606 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 -4.0221 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -0.7750 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 -0.3988 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 3.9047 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 4.6096 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -1.2266 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 2.7047 2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -1.0427 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 0.9263 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 3.4482 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 2.9606 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -3.0231 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.9113 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 2.7448 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 2.2843 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 -4.9834 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 -2.8685 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 0.5462 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8338 1.4013 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3569 -0.5352 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3889 -0.9869 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 0.8468 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 -1.9421 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3632 -1.4737 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 -3.7781 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -4.2506 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1691 -4.9054 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 33 2 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 58 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 26 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 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 31 2 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 46247594 > 1.2 > 1 38 32 67 96 76 58 93 60 10 79 55 102 90 43 45 29 88 62 98 42 27 97 71 68 77 92 74 20 19 31 49 17 104 91 57 100 44 51 64 46 85 84 36 82 75 95 73 48 3 89 25 47 70 69 40 87 41 12 53 86 23 4 52 8 37 39 28 66 59 61 16 54 24 65 50 72 21 33 6 81 103 83 22 13 30 35 99 5 94 18 34 14 80 26 56 101 11 15 7 63 78 9 2 > 49 1 -0.57 10 0.91 11 0.12 12 0.09 13 0.44 14 0.69 15 0.44 16 0.54 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.13 33 0.54 34 0.3 36 0.28 37 0.28 4 -0.56 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 51 0.15 52 0.15 53 0.15 58 0.37 6 -0.52 7 -0.48 8 -0.42 9 -0.73 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 9 donor 6 11 12 19 20 21 22 rings 6 17 23 24 27 28 29 rings 6 18 25 26 30 31 32 rings 6 7 8 11 12 14 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C1AEAA00000001 > 103.2039 > 61.006 > 10074138 170 17763975421506014712 10675989 125 14810231295263739867 10794284 68 17829894592487607008 11285246 1 17105682149767550107 12422481 6 18341331175715316945 12758862 65 17701543905081299846 12977781 61 17685754849202706892 13561361 72 18410293644352243795 14705955 166 16259752357995359610 15320291 9 17331681761695020055 15320467 1 18050020080010903287 15326923 133 18199753539964797143 15444296 8 16154254023340398325 15475509 84 17689411090927034600 17909252 39 17906176152856652954 19315092 285 17628338394923055953 19611394 137 17042871401734306394 20764821 26 18190764062076733687 20775438 99 17975662062855151197 20775530 9 17618800058400466005 21133410 58 17759230088372109575 23572383 38 18336259034208762709 24941158 1 16486155931979695598 3044373 233 18122638158331646969 325973 47 16467280977397999279 3552219 110 12822181773194287084 437795 96 18408601449245427019 4616759 239 15816759720076426554 463206 1 16899336737989045290 50080093 196 18127122198884647703 50150288 127 15541141278658705097 50742298 180 17898291860328565435 57527306 92 15823839101684826100 59444896 2 17533785064577004348 6176135 31 18411145762085703075 6371009 1 17979910833373008863 86090 222 18340212894653092208 > 706.3 12.67 8.15 2.02 18.46 12.06 0.27 0.97 7.58 1.2 -0.56 -2.08 -1.18 3.33 > 1525.964 > 385.3 > 2 5 10 $$$$