10673258 -OEChem-04242404173D 69 72 0 1 0 0 0 0 0999 V2000 -3.0979 1.2190 2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 4.5660 -1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 2.4788 -2.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -1.0982 -1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 1.2617 -0.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -0.0332 0.7736 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.0370 -1.8843 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 2.7083 -0.5681 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9970 3.1605 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 2.6426 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 0.5112 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 3.1990 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 1.4173 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 3.3895 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -0.8806 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 1.6859 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 0.9389 2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 2.9111 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 1.1642 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -0.5443 2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -0.1971 2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6267 -1.6193 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -1.5930 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 0.4254 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -0.9661 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -2.9237 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 -0.7232 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8029 1.2265 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 5.1733 -2.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -3.5278 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -3.5633 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1139 -0.1610 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -4.7714 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -4.8068 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -5.4108 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7830 -0.8339 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 -2.5098 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 -2.0314 -2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 3.1530 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 2.8426 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 4.2570 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 0.7751 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 0.8303 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 4.3516 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -0.0042 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 3.4977 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 2.2416 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -1.6280 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 -0.1040 2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 -0.5515 3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -0.7061 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -2.6771 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 0.9335 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -1.5373 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 1.6495 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 1.9835 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 1.0783 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 4.9003 -3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 4.8742 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 6.2582 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -3.0574 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -3.1143 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 0.7670 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -5.2259 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -5.3035 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -0.4268 -3.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 -6.3746 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -3.4386 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 -2.5728 -3.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 12 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 42 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 27 1 0 0 0 0 7 37 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 14 44 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > 10673258 > 1.6 > 1 106 94 7 78 61 50 93 96 71 84 82 48 22 112 41 86 42 97 47 111 51 91 36 8 52 25 119 70 12 27 65 19 2 46 58 29 68 88 110 117 81 90 31 99 115 24 33 39 45 83 75 74 49 60 107 98 54 122 79 5 26 11 80 72 18 40 16 28 67 101 121 73 113 20 114 92 59 89 87 4 100 105 43 14 34 56 23 57 38 123 118 64 104 44 30 15 95 62 55 6 76 69 63 85 37 53 17 109 102 35 32 103 66 13 108 3 120 9 21 10 116 77 > 56 1 -0.36 10 -0.14 11 0.1 12 0.66 13 -0.15 14 -0.15 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.37 21 0.28 22 -0.15 23 0.4 24 -0.15 25 -0.15 26 0.09 27 0.41 28 0.37 29 0.28 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.16 38 -0.15 4 -0.57 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.87 52 0.15 53 0.15 54 0.15 6 -0.84 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 8 0.43 9 0.14 > 13 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 acceptor 6 10 13 14 16 17 18 rings 6 11 15 19 22 24 25 rings 6 26 30 31 33 34 35 rings 6 7 27 32 36 37 38 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 00A2DC6A00000001 > 152.3467 > 55.823 > 10815517 723 18272373045117048830 12156800 1 16743075326602774931 15297060 5 16128667327443925367 15406563 228 18119246405341301052 161222 10 17559981890204962271 17138139 8 17702661214741878010 20511986 3 17917424303080133099 20764821 26 18053958513054388875 21133410 62 18335979848502738555 4440575 13 18129930188341354095 44426695 316 18114195171977904006 463206 1 18201728383259484401 469060 322 18337380549006535852 46939830 39 18040994098779470124 50080093 196 18341054021228390851 56611832 218 17614554840618874725 66674814 147 18339353196792946730 > 743.6 11.49 7.33 2.69 7.14 2.5 -0.55 3.85 -0.15 -4.82 -2.03 3.43 -1.49 -2.92 > 1604.384 > 405.4 > 2 5 10 $$$$