46874114 -OEChem-04232416393D 65 68 0 1 0 0 0 0 0999 V2000 -3.7248 2.0041 0.5708 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.7467 0.9051 -2.1584 P 0 0 1 0 0 0 0 0 0 0 0 0 1.0797 3.1434 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 -3.3579 -0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 1.6775 4.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -3.2603 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -0.1729 2.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -2.0906 2.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.1857 1.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -0.6868 -1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0723 1.5394 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 1.0894 0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -3.8507 1.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 3.5203 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 1.0794 -3.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7999 1.0953 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0682 1.5139 -2.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 1.6148 -3.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -1.9050 -0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 1.9073 0.1141 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -2.8362 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 1.3516 -1.3431 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.8813 0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 1.4087 2.7204 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9147 -2.1853 0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1682 0.8060 1.8101 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4875 -2.0074 0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1631 2.7429 2.0428 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7200 -2.6199 -0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9839 2.0268 1.4197 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7755 -3.1446 0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2262 2.6533 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -1.4512 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 1.4258 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 -3.2355 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 2.2647 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -2.1453 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 2.1880 -2.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -1.8152 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 1.6966 -2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -2.1940 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.7607 2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -1.2951 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.3499 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -1.0282 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 3.5108 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 -3.2901 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 2.2281 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -4.0719 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 3.6331 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 1.9579 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -0.8141 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -1.8102 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 2.0901 4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -3.3572 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -0.4476 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -2.0332 2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 2.6315 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -1.8624 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3135 1.0081 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -3.1571 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 2.4769 -3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -1.2790 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 4.1545 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 1.9553 -3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 54 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 7 26 1 0 0 0 0 7 56 1 0 0 0 0 8 27 1 0 0 0 0 8 57 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 34 2 0 0 0 0 13 35 2 0 0 0 0 14 64 1 0 0 0 0 15 65 1 0 0 0 0 18 40 2 0 0 0 0 19 41 2 0 0 0 0 20 30 1 0 0 0 0 20 34 1 0 0 0 0 20 36 1 0 0 0 0 21 31 1 0 0 0 0 21 35 1 0 0 0 0 21 37 1 0 0 0 0 22 34 1 0 0 0 0 22 40 1 0 0 0 0 22 60 1 0 0 0 0 23 35 1 0 0 0 0 23 41 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 36 38 2 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 37 59 1 0 0 0 0 38 40 1 0 0 0 0 38 62 1 0 0 0 0 39 41 1 0 0 0 0 39 63 1 0 0 0 0 M END > 46874114 > 1.8 > 1 100 90 115 117 35 3 129 124 63 122 33 23 148 112 75 87 69 24 43 144 93 57 82 58 135 88 2 142 60 111 71 61 103 13 36 137 6 147 32 150 22 37 27 79 127 67 15 151 109 8 120 48 141 7 62 25 66 26 52 10 91 50 45 108 46 153 38 143 44 80 119 133 64 9 78 17 20 76 51 98 18 101 116 28 132 107 130 65 94 99 59 145 14 131 11 77 86 40 118 104 41 16 5 138 139 95 121 55 84 81 83 42 4 85 89 96 19 136 105 134 12 106 102 21 110 68 128 72 49 30 114 56 123 152 70 73 146 126 113 125 29 39 34 31 54 74 140 92 53 149 47 97 > 53 1 1.51 10 -0.55 11 -0.54 12 -0.57 13 -0.57 14 -0.77 15 -0.77 16 -0.7 17 -0.7 18 -0.57 19 -0.57 2 1.51 20 -0.47 21 -0.47 22 -0.49 23 -0.49 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.58 31 0.58 32 0.28 33 0.28 34 0.69 35 0.69 36 -0.04 37 -0.04 38 -0.14 39 -0.14 4 -0.56 40 0.62 41 0.62 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.15 59 0.15 6 -0.68 60 0.37 61 0.37 62 0.15 63 0.15 64 0.5 65 0.5 7 -0.68 8 -0.68 9 -0.55 > 12 > 24 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 22 donor 1 23 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 5 3 24 26 28 30 rings 5 4 25 27 29 31 rings 6 20 22 34 36 38 40 rings 6 21 23 35 37 39 41 rings > 41 > 6 > 2 > 0 > 0 > 0 > 1 > 6 > 02CB3E0200000001 > 65.0362 > 121.876 > 11513181 2 17341814413647080190 12156800 1 18201150044812781336 12655387 17 11743567635224843903 13947920 24 17614865319124152372 15968369 153 17775565334523907259 161222 10 17054435037946303940 17138139 8 18060416894158495172 17921350 177 17169528754003742340 20764821 26 18341896272809592475 23536364 44 18057072231399910676 238 59 17987217005890778935 35225 105 17621091720006040309 463206 1 18271532983456925464 469060 322 17536062143855354743 66674814 147 18191865613592383820 > 731.76 8.45 5.37 3.45 1.5 2.61 -0.43 -3.02 -5.25 0.79 1.62 -0.46 -1.93 -0.42 > 1524.269 > 417.3 > 2 5 10 $$$$