6325617 -OEChem-05142400143D 82 87 0 1 0 0 0 0 0999 V2000 4.0134 1.5345 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 1.1707 -1.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -3.2977 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 -0.0023 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -1.3953 -3.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3992 -0.0104 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 -0.0099 1.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5587 2.2642 0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 2.4593 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6792 1.2409 -1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1984 -1.3510 -0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 0.5109 0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7771 0.6403 -0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8389 -0.8716 -0.0541 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8128 -0.5454 -0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5471 -0.4032 -1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8268 -2.0203 0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2085 0.9815 -0.7720 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9496 -0.8533 1.0512 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5216 -1.8884 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 0.6705 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 1.9877 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 2.1500 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -0.1008 2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -1.5325 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -1.0487 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 1.0408 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -1.4709 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 -0.1194 1.0055 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2739 -0.5392 -2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 -0.2054 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 -0.9889 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 1.0845 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 0.7759 0.9793 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9360 1.2182 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8089 1.5060 -0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7386 0.5248 -0.7278 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5037 -0.9971 1.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4916 -0.3480 0.2769 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2184 -1.7607 2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 0.6536 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -0.5204 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 -2.0516 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 -1.8681 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -2.7228 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -2.0421 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 0.2519 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 1.7201 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 2.0950 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 2.8197 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 3.0945 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 2.2714 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 -0.8303 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9808 0.5529 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -1.4734 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -2.5253 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -0.2414 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 -1.9922 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -1.0570 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 1.0417 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 1.9878 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -1.6765 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 -2.2647 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -0.1082 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 2.3919 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.1915 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 2.0343 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 -3.4513 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 -1.4761 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 -1.7301 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 1.9114 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 1.5354 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2242 2.0587 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 -0.1093 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8606 -1.7129 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2317 0.2615 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9601 3.1020 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8067 -2.5952 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4904 -2.1604 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8813 -1.0971 2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1664 1.8447 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7997 -1.7971 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 65 1 0 0 0 0 2 18 1 0 0 0 0 2 67 1 0 0 0 0 3 17 1 0 0 0 0 3 68 1 0 0 0 0 4 29 1 0 0 0 0 4 34 1 0 0 0 0 5 30 2 0 0 0 0 6 32 1 0 0 0 0 6 35 1 0 0 0 0 7 34 1 0 0 0 0 7 38 1 0 0 0 0 8 35 2 0 0 0 0 9 36 1 0 0 0 0 9 77 1 0 0 0 0 10 37 1 0 0 0 0 10 81 1 0 0 0 0 11 39 1 0 0 0 0 11 82 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 36 37 1 0 0 0 0 36 73 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > 6325617 > 1 > 1 10 7 16 9 15 13 20 14 22 3 17 4 18 11 12 19 21 5 2 6 8 > 35 1 -0.68 10 -0.68 11 -0.68 12 0.28 16 0.06 17 0.28 18 0.28 19 0.14 2 -0.68 29 0.28 3 -0.68 30 0.45 31 -0.28 32 0.42 33 -0.14 34 0.56 35 0.71 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 5 -0.57 6 -0.43 65 0.4 66 0.06 67 0.4 68 0.4 7 -0.56 71 0.15 77 0.4 8 -0.57 81 0.4 82 0.4 9 -0.68 > 7.8 > 22 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 5 12 14 19 21 24 rings 5 6 31 32 33 35 rings 6 12 13 14 15 17 20 rings 6 13 15 16 18 22 23 rings 6 16 18 25 27 28 29 rings 6 7 34 36 37 38 39 rings > 40 > 14 > 0 > 0 > 0 > 0 > 1 > 1 > 0060857100000001 > 138.7791 > 111.951 > 10 15 18408040719483779024 10165383 225 17346882256497830334 12422481 6 18272369733691488709 12664476 115 10231757782680045715 13782708 43 18055646018310437719 13811026 1 18334859420135408281 13914758 101 12823297901285593224 14068700 675 16660366991639986365 14251764 18 18408324401551583073 14294032 229 15985107375575369817 14394314 77 17676205736960391073 15064986 96 17703801288595459246 15131766 46 17975975689831458524 15183329 4 7925914764490976835 15297060 5 16487253291760836406 15301273 46 18408323272465593352 15461852 350 17704066322526225613 1577012 14 15195290785405728123 15840311 113 18187649124841078596 15849732 13 18272931626455454252 18608769 82 18409445890521614510 19841028 212 16950835908972951258 20105231 36 18412832361726436710 21130935 74 18188493471233042195 22224240 67 18259984877486791370 24771293 8 18410296891295129245 2838139 119 14477237163339435873 4093350 32 16988288586424139310 4173938 77 17417234554608234049 4258327 124 17489027183918822760 4353968 344 9006517008604112912 4403749 210 18410851041508810165 5219985 9 14634868660460992470 563151 40 15482379920122245637 59682541 35 18333732442123306768 59755656 520 16773788199607401204 6009941 240 17458345230736753641 6086070 43 16988553662630268195 6691757 9 17418096559456478383 > 758.62 24.1 2.23 1.89 6.53 0.16 -0.59 -2.9 7.71 -0.12 -0.08 1.35 0.49 1.48 > 1643.243 > 409.8 > 2 5 10 $$$$