20923744 -OEChem-05052413153D 48 50 0 0 0 0 0 0 0999 V2000 7.0586 3.2655 0.0618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -2.1559 -1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -0.0087 -0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 1.6115 0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -0.7475 1.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -0.4079 0.9549 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -0.3563 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -1.8395 0.6403 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -1.5366 0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 1.4820 1.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -0.7785 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.2816 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -0.2410 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 -0.3513 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 -0.0952 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 0.4168 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 0.0168 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0215 0.5300 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 0.3347 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9458 -0.2126 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 -0.8944 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 0.6473 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1064 0.1000 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 1.2978 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -0.5135 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5121 1.6786 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2617 0.8648 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 0.7730 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4044 -3.1616 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 -0.1331 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -1.8074 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 -0.7144 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.3130 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 0.4507 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0270 -0.5461 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6977 0.9832 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0710 0.0063 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 2.0470 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 1.7034 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 2.2398 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 -1.2132 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1437 0.6479 -2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1132 0.2739 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4989 1.9267 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 1.0558 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 -2.8972 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 -3.3089 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 -4.0985 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 28 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 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 20923744 > 1 > 1 28 94 67 73 123 81 102 65 16 60 118 39 114 83 22 64 84 121 61 71 20 30 41 113 26 75 106 76 116 48 87 23 74 107 55 124 130 63 120 105 25 80 90 8 19 100 2 93 45 15 110 78 126 27 57 13 24 97 127 85 68 125 96 72 104 32 89 66 44 62 54 12 112 53 128 3 111 82 10 43 35 33 38 7 115 70 122 51 21 18 69 92 6 108 129 31 50 46 9 88 109 79 101 52 58 103 36 17 11 117 98 91 99 40 56 37 47 5 59 86 34 42 95 4 14 29 49 119 77 > 40 1 -0.18 10 -0.88 11 0.32 12 -0.07 13 0.14 14 0.57 15 0.12 16 0.72 17 0.12 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.14 28 -0.15 29 0.28 3 -0.57 32 0.37 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 45 0.15 5 0.31 6 -0.55 7 -0.55 8 -0.42 9 -0.23 > 8 > 10 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 5 8 9 12 13 rings 6 15 18 19 20 22 23 rings 6 17 21 24 25 26 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F456000000001 > 84.5476 > 50.747 > 10 15 9511453425028641403 10280341 67 16951107518621110709 10299344 5 16988847176748195997 10533779 47 9295015708416717973 106641 1 8286196137093833041 10670039 82 18336264553442425545 10835480 77 18339648948984903824 11135609 127 18269554004994357980 11408170 132 18059851723770597241 11456790 92 12252177489695442060 11475781 23 17603588534511126706 12082328 90 18272939315369709931 12838862 33 18343581872508137266 13533116 47 18131074810231731314 13540713 4 17912641603255669075 13540713 5 17912935980451280451 13617811 41 18201717362848605080 13668630 136 13470413270441749361 13673619 4 13901906713579959731 13685833 64 12175903260043603451 14068700 675 15769777957603316281 150020 25 18260269633781540887 15119646 104 17203335463719064543 15183329 4 17561365080259527759 15198563 99 18338804403168934197 15706992 2 15213029223597275909 1577012 14 17703801292689199833 16994733 274 16588299450484680901 1818759 1 14979960311362232501 18335252 114 18412541028823880917 19841028 212 13973423304420004276 20157964 124 18412268337724800798 2026 5 13542468657478911637 20554085 129 17022618697886153208 21150785 3 17418097628628560560 21781055 127 15213017121276383832 221357 26 18341894073818186672 22224240 67 11458425743500261345 23081809 10 17561093479201705962 23522609 53 16987188030998160736 23559900 14 18058169599907837720 23576562 1 18265607870525307469 3004659 81 15841550799019027369 3633792 109 18412549807868649664 3711267 37 16660370243025578165 5219985 9 16845293830387251161 5470011 282 18201719578460418055 57359948 33 17530689797478544718 5758199 1 14417852540581827049 59682541 35 11023820661286583430 59682541 52 18341612590536222006 6081469 158 18259992548867860686 6126387 218 8070034359910315931 636775 72 17095512948213566397 68570916 9 10737869607077657057 9689198 14 17822008701386282391 > 551.18 29.07 2.17 1.54 30.14 0.12 -0.13 -10.06 -15.21 -6.38 -0.11 1.79 -0.12 2.66 > 1175.89 > 306.1 > 2 5 10 $$$$