51865780 -OEChem-04192410543D 63 65 0 1 0 0 0 0 0999 V2000 1.6553 3.3966 1.2732 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 3.0450 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -1.2764 -1.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -1.5239 0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -1.3410 0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 1.2162 -1.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 2.0643 -0.7362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 -0.4789 0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6506 0.2988 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -1.2825 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6387 -2.3813 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6859 -0.5503 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 -3.3239 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 0.5365 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -1.5157 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -1.7875 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 2.5314 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -2.2540 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -2.5259 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 3.2695 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 -2.7592 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 3.1184 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 3.9487 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 2.1113 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 1.1723 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 0.3897 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 1.0479 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -0.5173 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -0.6419 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 0.1407 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -2.5383 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 -1.5893 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 0.2520 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -0.3196 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 0.9188 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 -3.0299 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -1.9997 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -1.1939 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.1490 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 0.8785 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -3.6711 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7570 -2.8714 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 -4.2105 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 0.9320 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 1.3880 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 0.1499 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -1.1291 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -1.6491 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -2.4349 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 -2.9220 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 2.9248 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 4.3300 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -3.3337 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 4.8245 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 0.4761 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 1.6064 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 0.0926 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -3.1475 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -2.3941 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -3.0633 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 -0.6408 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -1.9338 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 -2.3394 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 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 9 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 22 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 51865780 > 1.4 > 1 29 40 11 2 16 120 19 139 134 142 141 111 52 39 56 81 104 147 23 126 137 38 73 115 122 119 140 92 49 63 27 95 53 121 31 127 90 35 78 42 74 54 131 138 106 83 25 84 43 145 66 71 18 36 87 65 26 107 80 110 96 128 98 85 14 30 86 75 12 108 88 77 144 93 13 124 41 68 62 6 125 117 113 21 20 91 45 82 47 97 118 15 44 148 114 79 3 34 116 17 135 22 10 51 4 105 60 46 133 123 72 150 149 33 67 101 5 112 146 70 100 102 59 103 50 7 94 37 129 132 69 109 8 57 9 64 55 24 61 89 28 136 143 76 99 32 130 58 48 > 40 1 -0.08 10 -0.14 11 0.27 12 0.27 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 0.24 21 -0.15 22 0.05 23 -0.11 24 0.33 25 0.05 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.28 32 0.28 4 -0.36 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.57 8 0.41 9 0.3 > 12 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 22 23 24 rings 6 10 15 16 18 19 21 rings 6 25 26 27 28 29 30 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031768B400000001 > 96.6433 > 45.676 > 10864689 126 17978516330205111821 11578080 2 16227991616150074527 11828532 37 18042405910253917659 12422481 6 18200610141606312659 12633257 1 18272372030876921645 12645989 146 18411133684116219222 12788726 201 18336838515733574636 13402501 40 18411416202811362348 14251757 17 18129094529275312670 14725015 67 18335691758890419395 15274700 259 17315330572713128957 15484559 13 15455668771137521918 16112460 7 18341341053971942816 20511986 3 13901894593145398322 20764821 26 18411146813893904028 24893992 56 18113901568646304339 3052486 1 18187926119591580844 392239 28 18335146379938434079 469060 322 18115325374898780801 508706 21 18337388227959467213 56633871 153 18341329011110094847 > 629.84 13.21 4.91 1.7 2.32 3.15 -0.05 -9.48 3.84 -1.52 -0.62 0.94 -0.28 1.16 > 1314.511 > 361.4 > 2 5 10 $$$$