46903280 -OEChem-05062412303D 81 85 0 1 0 0 0 0 0999 V2000 5.5483 -1.7072 -0.8897 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.4385 0.6885 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -1.5363 1.0061 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 0.8718 1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -1.3124 -1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 1.2837 -4.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 0.7676 -1.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 3.0806 1.5460 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6852 -1.6988 -1.7746 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 2.1362 0.4660 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7076 2.1790 1.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7770 1.6218 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 3.1064 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 1.4463 -1.9402 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7011 3.5060 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -1.2965 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -0.6401 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -1.7037 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 0.1477 2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 -1.4553 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -2.4034 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.5823 2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -2.3710 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 1.0242 -3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 1.1540 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 3.5054 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 3.9341 2.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -1.4954 -3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -2.1134 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -3.0716 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 -0.3962 3.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -2.9565 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 2.4164 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 -1.9079 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -3.6620 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -1.0489 3.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -3.6020 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 1.3442 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 2.4799 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 0.3353 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 1.4712 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 0.3987 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 -0.8111 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 1.4390 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 2.5158 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 2.4496 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 1.0450 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 4.1305 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 2.7490 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 2.5236 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 4.2301 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 3.4370 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 3.9131 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 -0.5956 2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 0.8130 3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 1.6166 -3.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -0.0283 -3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6308 0.1342 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 1.8221 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 1.3195 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 4.4307 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 3.7486 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 3.8836 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 4.9836 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 3.6018 3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -0.6849 -3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 -1.2375 -3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -2.4212 -3.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -2.7962 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -3.1308 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 0.2661 4.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 -2.9167 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 -2.4205 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -4.1717 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -0.8886 4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -4.0644 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 1.0267 -5.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 1.2916 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 3.3106 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 1.5204 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -0.3773 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 1 0 0 0 0 32 72 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 46903280 > 1 > 1 47 147 20 45 143 97 8 4 112 24 68 106 16 93 50 126 96 141 41 142 139 6 117 144 101 136 123 19 12 84 95 40 124 90 21 29 61 10 137 5 122 81 59 25 55 13 7 127 121 140 89 63 77 71 17 91 125 119 43 116 111 145 9 129 86 26 18 53 78 60 42 73 39 107 128 100 120 69 57 37 34 115 75 67 31 82 44 79 118 74 85 105 72 58 110 51 114 2 30 36 102 65 23 132 33 15 54 88 56 130 32 66 28 108 113 131 35 99 48 138 11 62 27 52 104 134 87 94 92 64 103 109 83 49 3 22 135 46 146 133 70 98 76 38 14 80 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBAFF000000001 > 123.6977 > 50.836 > 11578080 2 17970656059275330147 12156800 1 15908491159005213668 12422481 6 18055385528522147939 14040221 178 15761651222539679657 14114206 34 18127439858965997924 14395042 70 16158183554172979165 14400156 147 16699448053927787879 14705955 166 17167870789189811784 150020 26 18260551160281755398 15484559 13 17535425397964615645 16067690 210 16226054409267524838 19315092 285 15767497690272398981 20764821 26 18342175613520080416 23419403 2 18190483613823859107 25265897 201 11541096020995282421 3493558 16 17895479128762739127 35225 105 17911557382138461396 354706 35 17911221038781108228 463206 1 18197499524174398696 469060 322 18272377489748648003 > 830.55 9.67 4.91 3.95 7.23 0.67 -0.39 0.41 -1.72 2.41 1.26 -5.29 0.51 2.59 > 1797.337 > 458.8 > 2 5 10 $$$$