70673742 -OEChem-05042420543D 47 51 0 1 0 0 0 0 0999 V2000 -2.8317 -2.0653 -1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 1.2804 -0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -0.6417 1.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 3.3999 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 -0.3370 -2.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8837 -0.5998 -0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 1.7119 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -0.9201 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.3301 0.0794 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1362 -0.1562 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 1.1596 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.0070 0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2353 0.3732 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -2.2824 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -0.5495 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 2.5275 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3471 2.2047 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 0.2269 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 1.4934 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 1.7087 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -0.0010 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 -3.4421 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 1.6136 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 0.4445 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.8090 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 0.5014 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -1.9526 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5252 -0.6628 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -1.8891 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 -1.9108 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -2.7100 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -1.7532 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -1.5950 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 3.0531 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 3.2375 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 1.4935 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 2.8007 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -3.9366 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -4.1980 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 -3.1649 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 -1.4641 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 2.5901 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1465 -0.6044 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2818 1.4614 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -2.9268 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 -2.8047 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 0.3291 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 41 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 28 1 0 0 0 0 6 47 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 M END > 70673742 > 0.6 > 1 2 > 34 1 -0.68 10 -0.14 11 -0.12 12 0.34 13 0.08 15 -0.15 16 0.44 17 0.62 18 0.34 19 -0.14 2 -0.43 20 0.42 21 0.66 23 -0.15 25 0.31 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 33 0.15 4 -0.57 41 0.4 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.45 5 -0.57 6 -0.53 7 -0.47 8 -0.62 9 0.42 > 2 > 14 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 5 7 13 16 18 19 rings 6 24 25 26 27 28 29 rings 6 7 10 11 13 15 17 rings 6 8 18 19 23 24 25 rings 7 2 9 10 11 12 20 21 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 0436654E00000001 > 97.2665 > 71.271 > 10 15 18201143431122243472 10165383 225 17894622614565266437 10622 236 17199928266495808815 10835480 77 18336540616290831836 11135609 12 18115601472781853641 11315181 36 17775283858940840129 11488393 25 16771844147745389982 11524674 6 16415477138640080838 11796584 16 18040709290586370610 12107183 9 17545602249973023170 12236239 1 17967817115962628724 12516196 113 17989483009731004888 12633257 1 16271929350093078002 12760667 363 18272370862624425721 12788726 201 18339072684020701641 13140716 1 18341341071262113761 13402501 40 18411983550674456550 13540713 4 18119238713471585665 13690498 29 17969223507183347883 13782708 43 17489868215993531398 14341114 176 18409454691305242888 14461889 52 18343291566989164618 14931854 50 18261657222009244039 15183329 4 18260542303774529674 15196674 1 18411983555327990040 15250474 111 18189046513372105730 15351339 4 18113607972090996827 15352361 1 18411983563738407664 15361156 5 18337113470206086262 16087824 20 18267305331875043009 17349148 13 16988565736062587005 17492 89 18120938566600341843 17857418 61 18342174449625667030 17899979 129 16820507260812190117 18681886 176 18342731932444611776 18927931 339 18343027691759817047 19958102 18 18115016407725365999 200 152 17988921167304249737 20775438 99 16762492032668099023 21033650 10 16877935019359885973 21236236 1 18271246023648624681 21267235 1 18411143545080679097 21279426 13 18337107856694301877 221490 88 18265337381241496272 22393880 68 18040708212217198459 23198884 109 15357697478943708421 23522609 53 17986140536868990016 23559900 14 18409161147212318680 25025965 108 17844227554941407614 3004659 81 18259701207903007456 335352 9 18411980231213454109 3383291 50 18409727391880936235 350125 39 18413673504837207192 4015057 19 18342448296730430337 4073 2 18187931715976367346 4214541 1 18411702054317789960 504579 68 18334306357787559876 5104073 3 18342739603166499808 5283173 99 18261668182053938525 559249 180 18411135797123311273 59755656 215 18408602531308225310 6431902 208 18411420639555205822 70251023 43 17621025896007732959 9709674 26 18341901740186876558 999808 66 17895209813313379387 > 551.63 15.73 3.04 0.99 17.13 0.03 0.19 7.03 2.76 -2.07 -0.85 -1.64 0.35 1.04 > 1245.767 > 286.7 > 2 5 10 $$$$