46907716 -OEChem-04182420373D 41 43 0 0 0 0 0 0 0999 V2000 -0.5698 -2.7510 -0.4819 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 0.2582 1.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 2.3193 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -0.5203 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 -0.3410 -0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 2.4084 0.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7265 0.6515 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 -0.8571 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 1.4209 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 -1.3234 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 0.9349 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 1.0654 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -1.0555 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -1.1875 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -2.5290 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -0.6902 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 0.5887 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -1.4860 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 1.0719 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -1.0030 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 0.2760 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 2.7488 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 0.9164 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 -1.4061 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -1.1323 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 1.2734 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 2.5018 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -1.2509 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -2.3872 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 1.4572 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 1.2041 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 2.8015 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 3.0495 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -3.3783 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 1.2215 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -2.4802 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 -1.6216 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 0.5884 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 2.8132 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 2.1240 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 3.7616 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 46907716 > 0.8 > 1 119 68 62 63 30 81 38 148 58 45 66 73 77 89 7 159 37 107 49 51 26 147 122 76 6 150 105 129 31 65 134 19 140 156 69 117 141 123 158 27 25 88 125 93 121 92 96 94 28 98 102 71 157 115 4 14 155 83 44 52 21 78 61 70 120 85 104 84 80 39 151 46 126 97 111 47 145 130 54 55 23 42 131 154 116 95 64 153 100 18 138 132 146 74 59 128 106 114 29 149 139 99 48 90 133 35 108 75 10 127 67 34 143 82 40 144 109 113 41 60 13 112 142 103 53 50 86 79 136 9 24 17 20 56 91 11 15 72 135 101 5 118 8 87 57 3 124 43 12 110 22 16 2 152 32 33 137 36 > 27 1 -0.08 10 0.37 11 0.37 12 0.57 13 0.46 14 0.17 15 -0.11 16 0.05 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.28 3 -0.36 32 0.37 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.82 5 -0.57 6 -0.8 7 0.06 > 5.2 > 7 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 13 cation 5 1 5 13 14 15 rings 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC14400000001 > 65.1597 > 35.522 > 10 15 18260556627965079401 105312 117 16487248872666217741 10595046 47 18339354262040119423 11796584 16 12967121696909561844 12107183 9 17613703830748432154 12390115 104 18270131208941421319 12403259 415 18041558044521380956 12422481 6 17676487211783965701 12596602 18 17530683212534043841 12616971 3 18410284788050681518 12788726 201 17775293737677312576 12892183 10 17095234783258330215 13167372 99 18412543185166164232 13583140 156 16878210975292876807 13631057 29 18058717131266743991 13785724 45 17978222756765204866 14251764 75 18264496251010644900 14341114 176 18040436572910501202 14341114 328 18272651238295204605 14790565 3 18413108385265762456 15188451 53 14924232663919767987 15196674 1 18408880758988596598 15238133 3 18201993348872506632 15348495 7 17894635846272828467 15475509 35 15792278299546378880 16760501 71 18334299802707856617 17349148 13 12973896879312730827 17834072 32 18411418449137261046 17844677 252 18335701576958850132 18222031 100 11963395128515402610 204376 136 18412543202135342007 21033648 144 18114452444207129238 21033648 29 16371274567795591623 21033650 10 15625960724046168274 22061861 79 11887955436509969473 23272321 79 18410008866492811567 23559900 14 18059292068152134758 245318 6 17606414386822117372 268830 7 18261097574305508678 335352 9 18409443688353697262 350125 39 18269555099883431667 351380 3 11241974763068529720 3680242 22 18338798918652763896 38570 142 17169858745811782892 474 4 18410571760369311626 5104073 3 18187081775791308402 542803 24 18131348600688879967 59682541 52 15625951880761097396 633830 44 18343299240930424639 636775 72 17836361928514695048 76465 3 8214140746521963967 7808743 9 18339076120310951454 7970288 3 8574717879501114752 960060 61 11167933680356345610 > 429.92 15.01 2.81 0.98 0.62 0.2 0.2 10.85 2.87 1.56 -0.29 -0.76 0.12 -1.48 > 909.349 > 242.7 > 2 5 10 $$$$