60185742 -OEChem-04262402413D 87 92 0 1 0 0 0 0 0999 V2000 0.7990 -1.2444 -0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.7954 2.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 4.8050 0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 0.1660 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5085 1.0550 -1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 1.9709 0.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 -1.4849 1.1616 N 0 0 1 0 0 0 0 0 0 0 0 0 3.4813 1.7274 -1.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 0.4911 -0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2426 -0.8401 0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2141 1.6131 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -1.9198 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 2.6378 1.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5248 0.3196 -1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 1.6252 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 1.0408 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -0.2280 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -2.4026 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -1.2496 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -0.3110 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -2.2628 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 0.9284 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 3.9783 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 -2.2205 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 1.7322 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -1.6574 2.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -1.7100 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 3.1229 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -1.2084 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -1.3214 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -3.2126 1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 1.2102 -3.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -0.5009 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 -2.1583 3.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -1.0551 -2.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -3.1590 3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.1925 -3.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -2.4586 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -0.0719 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 -2.0057 -2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6434 -0.8151 -2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 1.5877 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3682 2.1488 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2257 1.3498 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 0.8350 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -0.6425 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 1.3108 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 2.5295 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -2.8603 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -2.1731 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 2.8388 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 -0.0484 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 1.2795 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -0.3660 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 -2.6041 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -3.2800 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 4.4902 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 3.8952 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -2.1147 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -3.3014 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 1.5239 3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 0.7852 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 2.1987 3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -1.1369 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -2.7163 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -1.2612 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 3.1708 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 3.6439 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 3.5942 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 -0.4337 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2488 -2.2997 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -4.0086 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 2.1776 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 -2.1170 4.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 -1.8316 -3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 -3.9014 3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 0.3787 -4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 5.6537 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -3.3949 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8665 -2.5836 -3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 -0.4811 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 1.8989 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 1.9906 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2987 3.1926 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8607 2.1495 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6168 0.4332 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1019 1.9453 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 78 1 0 0 0 0 4 33 1 0 0 0 0 4 42 1 0 0 0 0 5 39 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 33 2 0 0 0 0 27 38 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 1 0 0 0 0 29 70 1 0 0 0 0 30 35 1 0 0 0 0 30 71 1 0 0 0 0 31 36 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 32 73 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 60185742 > 1 > 1 3 94 29 96 74 22 85 72 104 55 119 32 62 106 108 84 54 35 41 115 56 102 51 122 86 37 30 63 111 15 98 105 61 118 28 5 69 59 13 116 48 8 38 79 57 46 114 83 77 43 39 101 19 81 112 65 16 36 107 113 117 2 31 52 60 120 76 50 67 95 45 78 20 34 70 68 21 88 17 99 14 58 47 9 24 26 90 110 25 53 91 82 7 27 100 42 66 87 89 10 92 97 40 93 73 4 12 23 33 18 75 64 11 80 71 103 6 49 121 109 44 > 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C8E00000001 > 149.6508 > 66.077 > 10675989 125 18334297608575985892 10721379 63 17894907417661589464 11135926 11 17458345260358764062 11513181 2 17196878990144302981 11578080 2 16516269395180573122 12788726 201 18267877072586555641 13636023 20 17988351667588752659 13782708 43 15554458366105264166 15799311 1 18040991847921044775 17349148 13 15481844518194639389 21792965 302 18340775931329617156 22393880 68 18201718513604330319 23559900 14 16774080691476315311 27425 322 14490188344915093578 508180 173 18202570579349607137 513532 50 17774712160671617970 6086070 43 18271517693567991089 > 861.21 15.29 4.16 3.61 18.34 1.7 0.46 0.31 11.01 -1.63 -3.05 -3.93 -0.37 -3.26 > 1870.796 > 468.3 > 2 5 10 $$$$