69494768 -OEChem-03292400353D 48 50 0 1 0 0 0 0 0999 V2000 -3.4087 3.2554 1.6271 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -1.9707 1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 0.1730 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -0.4899 0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -1.5603 1.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -3.0187 -1.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.4318 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -0.4893 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 0.2739 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 -0.2904 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 0.4465 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -1.3987 -0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0591 -1.1086 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -2.6575 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 1.2648 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 -0.3469 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 -1.9202 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -3.1741 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.6892 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 1.8831 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 2.7318 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 2.9256 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 3.3502 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 1.4702 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 -0.2995 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -1.5427 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -0.7085 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 1.0126 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 0.7118 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -1.0150 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 0.2629 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 1.4848 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 -0.5981 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -2.4825 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 -3.5055 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -0.6986 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 -0.5444 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 0.6552 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 -1.0783 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -1.0803 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -2.1033 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -4.0458 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6797 -3.3730 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -3.8930 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 1.2334 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 1.5594 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 3.4053 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 4.1633 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 36 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 69494768 > 0.8 > 1 114 127 86 90 11 77 81 123 97 95 124 38 126 115 55 53 111 35 120 83 119 109 96 103 13 9 66 26 75 41 28 67 87 27 24 93 69 12 108 25 43 117 60 89 92 29 121 105 22 102 37 91 118 128 125 49 94 79 63 10 122 82 23 18 48 36 64 16 110 107 39 50 106 129 72 99 46 112 101 70 61 19 84 65 73 44 98 57 30 6 15 113 85 32 56 3 76 51 21 34 80 78 20 62 54 17 71 4 5 52 59 68 31 47 40 14 33 100 58 45 2 74 88 42 7 104 116 8 > 27 1 -0.18 10 0.27 11 0.27 12 0.33 13 0.57 14 0.27 15 0.12 16 0.27 17 0.27 18 0.27 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 3 -0.48 36 0.36 4 -0.81 44 0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 -0.9 7 0.3 > 6.4 > 9 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 15 19 20 21 22 23 rings 6 4 7 8 9 10 11 rings 6 5 6 12 14 17 18 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042467F000000001 > 67.593 > 45.675 > 10165383 225 18123484786417166104 104564 63 18408601465876553091 11101153 10 18117564140373199516 11265709 11 18264209290822074903 12160290 23 18267559378435110217 12422481 6 17977985373652580377 12553582 1 18192159406372171878 12643181 29 18053385393457628710 12788726 201 18265067983907792908 13004483 165 18267862963682005559 13009979 54 18054244381914310675 13134695 92 17838328945661193039 13140716 1 18265338476895909393 13583140 156 15626230125785478530 13681431 1 17759520362691648461 14508225 48 18264198274183579228 16752209 62 18115012091631542218 17357779 13 18269820073099730983 17492 54 18043787850641220693 17539 30 18409719682018195405 1813 80 18265621076605626622 20600515 1 17756123928313135592 21041028 32 18192162696770346547 21202864 24 18338243660970289545 21339142 126 18412262869419400462 21524375 3 18046628906165032441 22079108 93 18129382592532123185 22112679 90 18115043985768571036 22620623 9 18269574800555404206 229495 10 16843870091694143496 23175994 123 17897159337328683715 23402539 116 18336262448470418638 23419403 2 17701800288621644705 23557571 272 18340200886167443814 23558518 356 18336833090683899896 238 59 17107892142728187693 25147074 1 18115042895406151284 2748010 2 17393898253885432925 283562 15 18335129934282149098 3729539 64 17331983624665259574 376196 1 16161279722396711580 4340502 62 18055085259275672857 458136 41 17764881190842377705 469060 322 17749396957535223457 550186 7 15409244778565826394 59755656 520 18126567821194850900 6438718 38 18337403659671433771 6442390 28 18053956060627977889 6992083 37 17985562275657331483 7164475 11 18334575772089946926 7399639 24 17914317229623583200 81228 2 18334857255113331497 9862522 239 18190747440120710129 9925002 15 18188789330229287389 9981440 41 16337168898376716840 > 449.41 8.41 4.41 1.51 13.25 0.11 -0.14 -1.39 1.4 -8.3 -0.72 -0.34 0.63 -0.43 > 927.251 > 257.5 > 2 5 10 $$$$