219042 -OEChem-09262619593D 49 48 0 1 0 0 0 0 0999 V2000 -0.9852 0.9372 -1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 0.0383 1.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 -0.1249 1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 -3.6777 1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 4.3017 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -4.0933 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 3.1354 0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -0.6372 -1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 -0.7123 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -0.7465 -0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 0.2350 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 1.3163 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -0.0789 0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.1188 -0.4336 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1155 -2.2814 -1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 1.3157 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7602 0.1352 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 -2.9752 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 2.4761 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 -0.1914 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 0.7544 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 0.0931 -0.4941 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0380 -3.6308 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 3.3205 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 1.5125 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 0.9148 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 -0.2183 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 -1.3935 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -1.9260 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -3.0295 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 1.6580 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 -0.8290 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -0.4734 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -2.2530 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -3.7596 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 3.1274 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 2.1240 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 -0.6204 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 2.0299 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 2.2542 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2127 1.7352 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 1.6492 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1394 0.1179 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 -1.0528 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.6023 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 1.7839 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -4.1133 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 4.8387 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -1.3743 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 23 1 0 0 0 0 4 47 1 0 0 0 0 5 24 1 0 0 0 0 5 48 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 27 1 0 0 0 0 8 49 1 0 0 0 0 9 27 2 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 21 1 0 0 0 0 12 26 1 0 0 0 0 12 39 1 0 0 0 0 13 22 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 219042 > 1.2 > 1 11 20 23 10 9 26 18 28 22 16 14 21 17 27 19 6 24 13 12 8 4 2 5 25 15 3 7 > 33 1 -0.57 10 -0.73 11 -0.73 12 -0.73 13 -0.99 14 0.36 16 0.36 17 0.57 18 0.06 19 0.06 2 -0.57 20 0.57 21 0.57 22 0.33 23 0.66 24 0.66 26 0.36 27 0.66 3 -0.57 32 0.37 33 0.37 39 0.37 4 -0.65 43 0.36 44 0.36 47 0.5 48 0.5 49 0.5 5 -0.65 6 -0.57 7 -0.57 8 -0.65 9 -0.57 > 15 > 17 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 4 6 23 anion 3 5 7 24 anion 3 8 9 27 anion > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 8 > 000357A200000001 > 38.5354 > 86.458 > 1100329 8 18267302212889106753 11036077 3 18409449193505050167 11578080 2 17534616020008992157 12166972 35 17846214527313499449 12553582 1 18339344353856087376 12788726 201 18341613673136746392 14022347 108 18410288138452005936 14178342 30 17401744811053158633 14251757 5 18336836406677753276 14790565 3 18410293622677674653 14955137 171 18338807822251804513 15420108 30 17916867903410708983 19319366 153 17749377192343764810 20465049 17 18410012173544172835 20600515 1 18200048333545240204 21285901 2 17917161511306378948 266924 87 18194962937732044141 3178227 256 18337966679056423713 404807 14 15045874722765344366 4058900 60 18187930508784614883 59755656 215 18343019947902153511 6138700 20 18343304747283998638 70251023 43 17408510101635299814 > 482.9 11.09 4.67 1.27 3.05 1.32 0 -1.36 2.24 -0.3 -1.19 0.06 0.38 0.56 > 956.965 > 282.6 > 2 5 10 $$$$