10480069 -OEChem-04262405083D 74 76 0 1 0 0 0 0 0999 V2000 -0.5386 1.2222 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -0.9461 -1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 2.4090 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 1.0256 -2.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 0.8789 2.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 1.2976 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -2.8021 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.3736 0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 0.9885 -0.7286 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -0.5495 1.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -2.7120 -2.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -4.3974 1.8567 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 2.0253 -0.6913 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5036 2.2805 0.4964 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2665 1.3182 -1.8575 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9707 0.0207 -1.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9470 0.2535 -0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2564 0.9940 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 2.0293 0.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1053 0.0728 0.8049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3560 1.2941 1.3632 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9834 0.4761 -0.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1610 1.2958 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -2.2743 -1.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9137 3.9908 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -0.7367 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 -3.1853 -1.6127 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6608 -3.2833 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 5.1278 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -1.3904 2.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 -3.2273 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -3.4396 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -3.4301 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 2.9694 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 2.5694 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 2.0065 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -0.3451 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -0.6992 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 0.3051 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 1.1856 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 2.9549 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -0.6461 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 1.9835 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 4.0831 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 1.7139 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 0.6768 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 0.4440 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 1.1104 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 -2.2955 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 0.5996 -3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 4.3940 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 3.2689 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2794 -1.2787 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -0.4270 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -1.4314 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 0.1522 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -4.1915 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 1.6757 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 1.5446 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 -2.3921 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -4.1411 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 4.7697 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 5.9119 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 5.5796 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -2.0210 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 -2.0749 3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 -0.8339 3.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -3.7523 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -2.6983 -3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -3.3625 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -3.7558 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 -2.4697 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 -4.4528 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -5.3266 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 58 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 56 1 0 0 0 0 11 27 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 33 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 68 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > 10480069 > 1 > 4 51 17 45 24 7 18 39 42 49 47 13 12 26 50 16 31 22 27 21 25 33 48 53 10 55 23 15 9 30 32 35 40 43 20 19 29 3 46 52 36 8 5 11 41 2 28 44 34 1 38 14 6 37 54 > 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 > 11.2 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 009FE9C500000004 > 67.2983 > 116.833 > 10074138 170 17403146680020838368 1100329 8 18271235132117918716 11007060 377 18272090560870528380 12156800 1 17122497376259813523 12160290 23 17404324265083546429 12553582 1 17546459881342144239 12788726 201 17404842139771687192 13140716 1 18124890193994090482 140371 6 17186711720360341868 14081887 123 17186991004497763898 17138139 8 17126738192887279157 20587220 17 13635818224709486654 21421861 104 18052551975625992105 23559900 14 18040722467298400509 238 59 18340218422566256203 35225 105 17627221596078033723 4058900 60 18341055215124115537 463206 1 18264775350711750195 469060 322 17613157786235024463 550186 7 17024839689557137220 56638632 33 17826498973513881746 81228 2 17476081701047354478 9896288 288 17478035074882983634 > 613.13 7.22 6.2 2.48 2.32 4.71 0.01 -7.32 1.94 -5.63 2.27 0.71 1.11 0.32 > 1252.494 > 349.9 > 2 5 10 $$$$