73013486 -OEChem-04242412013D 85 86 0 1 0 0 0 0 0999 V2000 -1.7064 4.5229 0.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 3.4043 2.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 0.0723 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -1.6920 -1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 0.1856 2.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 -3.5617 -0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -3.6847 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 1.8224 -1.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -1.3626 -0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -1.7331 2.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 0.6197 -3.7869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 3.1281 0.8609 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1440 2.3540 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 1.9229 -0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0051 2.8093 1.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8955 3.2418 -0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8516 0.8598 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 3.1299 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 2.2609 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -0.4280 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 4.6652 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 1.3063 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 0.2827 -1.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4386 -1.3941 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 -0.6046 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 5.2564 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -1.0351 -0.4486 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3135 1.1657 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -1.7582 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -2.6262 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -2.6993 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.0250 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -2.0504 -2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -2.4904 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -2.6355 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 0.9187 -2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -2.4766 -2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -2.1756 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 -2.1403 2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6940 -1.4324 -2.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -1.8232 4.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -2.0998 -3.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 2.8339 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 1.4514 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 2.9696 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 1.4823 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 1.7244 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 3.1933 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 0.6169 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 1.2948 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 3.5916 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 2.8277 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 3.8903 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 2.2906 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 4.8110 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 5.4053 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 4.8919 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 3.0260 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 0.6593 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 6.2019 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 5.5172 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 4.7476 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -0.7788 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 2.1321 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 0.5482 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 0.6929 -3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 -0.5987 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -3.5686 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 -2.3428 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -0.9111 2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.9633 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 -3.1080 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 -3.1431 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -2.0194 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -3.4645 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -2.6795 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 -1.8567 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -0.3813 -3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -2.5484 4.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 -0.8257 4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -1.8287 4.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 1.1484 -4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 -0.1394 -4.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5082 -1.5951 -4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 -3.1511 -3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 3 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 3 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 73013486 > 1 > 1 2 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 1 > 2 > 0 > 1 > 824 > 045A18EE00000001 > 135.3039 > 71.054 > 10032420 55 18262245537791861844 10675989 125 18046610468583191245 11093857 51 17117486468106733981 11513181 2 17118879558029112279 12156800 1 17988061315257636317 12788726 201 18268166282910207392 13165054 235 17468749698670093805 14114206 34 18336281114208390005 14725015 67 16533126321405084643 15001296 14 17826813446381975120 15297060 5 17480016389470260536 15484559 13 16898465409684782963 17138139 8 18409455808097155412 20737093 15 16819626625592729789 20764821 26 18337099064812058857 20775530 9 18270972348691349621 21315764 21 17022892445889728191 35225 105 17618760485046242890 354706 35 17398956466597048052 4066623 53 18048277225310552877 44344687 77 17980206606670309751 463206 1 18196107744147934801 46939830 39 15971796846201246014 474144 1 17897167909740151896 5895379 119 18267305318388137482 > 802.44 10.89 6.34 3.9 5.86 6.63 0.51 -5.23 11.09 2.04 -2.56 -2.68 -1.98 -5.99 > 1646.579 > 456.5 > 2 5 10 $$$$