53383408 -OEChem-03292401053D 70 75 0 1 0 0 0 0 0999 V2000 -1.4689 -2.0635 1.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 0.0977 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 -1.7963 -0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 -2.3403 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -2.5607 -0.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 0.7103 0.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -1.4043 -0.4004 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2468 -2.8702 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -1.9783 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 0.0951 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -3.0500 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.9538 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -3.1593 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -1.8411 3.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 -4.1648 2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -1.4093 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -3.4063 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 -0.5244 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 0.8014 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 0.7731 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -3.9415 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -0.7539 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 2.8634 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 2.1855 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 2.1571 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -4.6436 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 1.2889 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 0.3853 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -5.1705 -2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -5.5229 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 4.2992 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 2.5302 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 0.7356 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 2.8562 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 1.9742 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 5.1391 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 4.8436 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 6.5235 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 6.2279 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 7.0678 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 -1.7816 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -2.2107 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2827 -3.5639 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -3.8860 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1828 -2.2487 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 -2.1853 3.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -0.8802 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 -1.6512 3.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -4.6476 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -4.8794 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -4.0044 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 0.2863 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 0.2822 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -3.7390 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 1.1447 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -1.6423 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 2.7205 -2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 2.6710 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -4.9269 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -5.8538 -2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -6.4785 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 3.2173 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 0.0578 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 3.8130 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0696 2.2499 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 4.7312 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 4.2033 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 7.1776 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 6.6519 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 8.1456 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 42 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 6 55 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 41 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 12 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 17 26 2 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 53 1 0 0 0 0 21 29 1 0 0 0 0 21 54 1 0 0 0 0 22 28 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > 53383408 > 1 > 1 12 21 28 31 19 10 6 30 29 18 17 26 11 14 22 4 24 32 7 33 13 5 2 9 20 23 16 15 3 8 25 27 > 54 1 -0.57 10 -0.14 11 0.12 12 0.63 16 0.53 17 0.18 18 -0.24 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.48 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.73 40 -0.15 42 0.37 5 -0.63 52 0.15 53 0.15 54 0.15 55 0.27 56 0.15 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.5 70 0.15 8 0.3 9 0.57 > 7 > 13 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 4 8 13 14 15 hydrophobe 5 6 18 22 27 28 rings 6 10 19 20 23 24 25 rings 6 11 17 21 26 29 30 rings 6 27 28 32 33 34 35 rings 6 3 5 11 12 16 17 rings 6 31 36 37 38 39 40 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 032E90F000000001 > 131.6229 > 66.094 > 10305334 12 16828705798827727756 10653451 467 18262230123644820933 10675989 125 16608864432001621254 11297750 10 17907613279332924611 12440610 7 18191028893743975661 12522641 24 17113542511662401273 12660671 118 17044876369117789599 140371 6 18334304141315584869 14068700 686 18341047419931643733 14705955 166 18260265265894772784 15142526 21 17831293905021115981 15326921 28 18126820795565255456 15351339 4 16245757292438585318 15400415 2 18198044912519211112 15406563 228 17765421433958398775 15439362 3 17764863603194108300 15775530 1 18121514457127150615 16988056 13 17188963524537676812 16993438 75 18409719656454665456 18393751 57 18128266777055718714 19302320 297 15970188892083151561 21049683 118 17389951050128015081 21796203 349 17684675476570261899 21987440 362 18266739070574676908 25019877 29 17129600178135819871 255183 313 17985554578854689762 3380486 145 18122615317363646919 376196 1 18050554154123259460 4144715 1 18262518083911203690 5776283 40 17836092169991327692 6700243 42 17768555012132652668 7288768 16 18044930182223168300 7399639 24 18341625810029418767 9896288 288 18334008381182715162 9981440 41 18198600182431563034 9982175 49 17042605886105863666 > 791.52 11.61 11.45 2.25 5.67 0.99 0.69 19.55 1.71 -6.58 0.59 -0.86 -3.47 10.65 > 1769.527 > 417.5 > 2 5 10 $$$$