60059980 -OEChem-05062403173D 60 63 0 0 0 0 0 0 0999 V2000 3.2267 0.0950 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 4.4056 1.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -2.4987 0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -1.5092 2.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 0.2431 -1.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 4.6369 -0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 1.5892 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 2.1424 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 0.4353 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 2.2415 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 1.2828 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 3.1632 1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 3.3561 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -0.5006 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 3.8482 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 1.2073 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -0.8049 -1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.1934 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -1.7751 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.8502 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 4.1744 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -3.0182 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -1.7016 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 0.6585 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 -0.0563 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -4.1878 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 -2.8710 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 -4.1142 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 -1.5513 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -1.8313 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -2.8365 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -3.5662 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 2.8410 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 1.5031 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 2.5818 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 3.9210 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -0.7406 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -0.0098 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 4.7683 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 2.0140 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -1.5638 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -1.6469 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -3.0915 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 -0.7459 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 0.5630 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 1.7198 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 4.4305 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 5.2132 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 0.3943 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 0.0739 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -5.1557 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 -2.8140 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -5.0247 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 -2.0439 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -2.0228 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 -3.4804 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -1.9206 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -3.8438 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -4.4723 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -2.9388 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 21 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 30 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60059980 > 1 > 1 138 101 127 43 85 82 26 121 14 124 16 52 125 141 67 136 57 109 53 115 110 81 104 19 143 4 72 92 34 47 83 70 29 130 131 102 116 17 106 91 86 79 123 128 135 38 126 134 93 6 55 33 62 80 114 11 111 108 117 63 94 18 84 68 142 27 54 100 113 76 28 61 78 122 21 75 71 98 120 129 112 7 44 132 25 3 46 50 56 10 37 5 23 139 69 51 45 30 119 58 97 95 137 22 40 118 24 39 32 15 2 90 105 49 88 74 77 103 140 64 59 9 99 66 36 96 60 41 20 12 8 42 107 65 13 133 48 89 87 73 31 35 > 41 1 -0.36 10 0.18 11 -0.2 12 0.14 13 0.06 14 0.32 15 -0.29 16 -0.11 17 -0.18 18 0.08 19 -0.14 2 -0.57 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.28 26 -0.15 27 -0.15 28 -0.15 29 0.06 3 -0.43 30 0.66 31 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.37 48 0.37 5 0.33 51 0.15 52 0.15 53 0.15 6 -0.8 7 -0.18 8 -0.05 9 -0.33 > 10.4 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 9 11 rings 6 19 22 23 26 27 28 rings 6 5 11 16 17 18 20 rings 6 7 8 10 12 13 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0394714C00000001 > 74.2715 > 45.86 > 10074138 170 18269833116683683593 1100329 8 18342750632616641493 11070050 100 16908091127185057625 12355185 1 17832738994301925486 12788726 201 18194141796035817574 13140716 1 18272658939056249420 14705955 166 17345191091038219737 14787075 74 18048045361031384700 14844126 61 18411985745497677403 15274700 34 17466225232931526285 15439362 3 8644845830558001182 16728300 4 17752212678202277505 17974551 9 17624671485417297066 20764821 26 17254279441153924842 21344244 181 9962787507844515472 23559900 14 17824812584770137887 392239 28 18337951315736892210 45266715 3 17183324661711780663 463206 1 18044944716477173603 469060 322 17559939048006665879 56638632 33 17753015402699060634 7097593 13 17687741645776486852 86090 222 16960140285267843603 9981440 41 17702378438690959063 > 625.11 8.8 6.91 2 7.98 3.5 0.07 -8.17 1.51 -4.43 3.93 0.49 -0.61 -1.7 > 1350.868 > 342.2 > 2 5 10 $$$$