46876549 -OEChem-04232416313D 58 61 0 1 0 0 0 0 0999 V2000 2.9557 1.6468 -1.4220 P 0 0 2 0 0 0 0 0 0 0 0 0 3.7601 -1.0320 -0.5087 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.1140 2.7438 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 4.2096 2.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7962 1.8322 2.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 2.4747 -0.9889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -3.8820 1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -2.0221 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 0.2358 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 2.3556 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 1.5287 -2.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 -0.4347 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -1.6635 -1.8138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 0.9189 -0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 -1.7741 3.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 -0.6303 -1.2446 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 0.0798 -1.4717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -1.9673 -2.7441 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 -2.9559 -2.9646 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 3.0025 1.8564 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7486 1.8656 1.6227 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1230 3.1537 0.4874 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2360 2.1529 0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3483 -2.3048 2.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1078 2.2751 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -2.1448 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -2.5105 2.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5681 -2.2956 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -1.5407 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.0371 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 0.4755 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 -0.9156 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -1.9467 -2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -0.9674 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 2.8147 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 0.9049 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 4.1947 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 2.8591 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -3.3697 2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 1.2223 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 2.5354 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 -1.1021 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -2.7851 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 -1.9035 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 -3.2231 4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -1.5693 4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 -0.7560 3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 -0.4646 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -1.6932 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 1.7486 3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8154 4.9139 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 0.9962 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -4.0798 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -1.0161 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 2.4166 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -3.6945 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -2.9430 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 0.1033 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 51 1 0 0 0 0 5 21 1 0 0 0 0 5 50 1 0 0 0 0 6 25 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 29 1 0 0 0 0 10 55 1 0 0 0 0 12 58 1 0 0 0 0 14 23 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 15 47 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 30 2 0 0 0 0 17 34 1 0 0 0 0 18 33 1 0 0 0 0 18 34 2 0 0 0 0 19 33 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 34 54 1 0 0 0 0 M END > 46876549 > 1.6 > 1 101 116 39 130 104 19 40 122 51 41 123 35 134 49 129 75 126 125 34 60 121 74 12 120 57 132 68 127 62 4 107 18 10 28 80 143 72 144 2 128 79 69 137 71 37 77 25 43 135 89 124 109 58 90 141 23 94 99 110 46 50 38 48 82 106 76 85 111 63 54 11 102 83 108 119 15 65 66 21 131 55 117 53 96 42 112 14 114 47 16 92 61 133 31 45 140 13 105 3 97 44 145 81 20 67 88 142 6 86 59 93 64 26 113 98 30 100 33 27 70 56 84 73 136 118 87 22 91 78 24 7 36 5 138 52 139 29 95 8 115 103 17 9 32 > 43 1 1.51 10 -0.77 11 -0.7 12 -0.77 13 -0.7 14 0.05 15 -0.9 16 -0.57 17 -0.57 18 -0.62 19 -0.9 2 1.51 20 0.28 21 0.28 22 0.28 23 0.54 24 0.27 25 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.11 31 0.04 32 0.23 33 0.41 34 0.47 4 -0.68 47 0.36 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.15 55 0.5 56 0.4 57 0.4 58 0.5 6 -0.55 7 -0.68 8 -0.55 9 -0.54 > 11 > 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 cation 1 15 donor 1 19 cation 1 19 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 3 14 16 31 cation 3 14 17 30 cation 3 17 18 34 cation 5 14 16 30 31 32 rings 5 15 24 26 27 28 rings 5 3 20 21 22 23 rings 6 17 18 30 32 33 34 rings > 34 > 4 > 2 > 0 > 0 > 0 > 1 > 3 > 02CB478500000001 > 30.6847 > 112.293 > 12156800 1 17060064714043318089 12539773 59 18267293244997243205 12788726 201 18273225204571195548 14856354 85 16167779940877761267 15297060 5 17270303285572705377 15403338 16 17174060808142999769 20587220 17 17120599701443705611 20600515 1 17260967439425187279 20764821 26 17614561866519550056 23419403 2 17400091154349537859 238 59 17313097506333178984 35225 105 17610107538525059419 4409770 3 16966046896445285420 469060 322 17391888402284676562 > 612.95 6.7 4.79 3.83 4.35 1.04 0.75 -0.33 -3.95 -0.7 3.02 -1.32 -2.43 -3.13 > 1270.911 > 352.3 > 2 5 10 $$$$