69222845 -OEChem-04252409133D 44 46 0 0 0 0 0 0 0999 V2000 -5.2834 -0.1678 -1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -0.1155 0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 1.0759 0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -0.0774 0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -1.3288 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.1194 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 2.3252 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 1.0236 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -1.2545 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.0819 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 3.1162 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 0.7678 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -2.5651 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -2.4445 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 4.4568 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 0.4409 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 -3.7385 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 0.8041 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -3.6778 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 0.1501 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 0.5135 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 0.1863 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6745 -0.4528 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 2.9188 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 2.1494 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.7621 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 1.6225 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -0.9535 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 2.5303 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 3.2878 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 -2.6568 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -2.4242 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 4.9960 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 4.3213 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 5.0803 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 0.4115 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 1.0552 2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -4.6953 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -4.5891 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 0.5416 2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3185 -0.0285 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0583 -0.6848 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2299 0.4194 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8436 -1.3390 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 69222845 > 0.8 > 1 76 94 104 93 87 72 6 102 105 36 96 101 60 33 55 116 63 107 108 23 31 62 65 97 57 46 86 39 26 67 109 53 75 71 111 28 84 50 90 59 88 52 106 70 45 3 41 110 42 114 81 15 91 80 69 43 85 73 2 19 47 66 74 10 100 11 8 40 37 21 51 17 32 83 29 68 4 18 98 27 103 9 25 89 16 82 92 48 95 20 54 58 64 13 115 113 12 99 38 44 35 77 22 112 5 34 7 79 56 61 24 30 49 78 14 > 29 1 -0.36 10 0.51 12 -0.14 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 0.08 21 -0.15 22 -0.15 23 0.28 28 0.4 3 -0.62 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 6 0.41 7 0.14 8 0.48 9 0.31 > 6 > 8 1 1 acceptor 1 15 hydrophobe 1 2 donor 3 2 3 6 cation 3 3 4 8 cation 6 12 16 18 20 21 22 rings 6 3 4 5 6 8 9 rings 6 5 9 13 14 17 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 042041BD00000001 > 76.021 > 40.768 > 10090160 65 18410855494614929736 10411042 1 17977670806117214986 10693767 8 18059021562806650942 10912923 1 17847064368096690649 10937287 8 18050011283807020204 11049842 53 16052973515076470581 11135609 187 18267578186545811905 12107183 9 17552932723986434457 12236239 1 17704069564572484147 12596602 18 16916775237182500499 12616971 3 18130512929519146179 13009979 54 17486501390971948202 13167823 11 18059573538722529947 13533116 47 18273208695439115459 13631057 29 17984416614864319143 13911987 19 18192438686605218365 13955234 65 18408895022817586592 14790565 3 18122355841504974560 15250474 111 18059848446800110575 15842332 3 17845387565361417817 17138139 8 17628613535176563319 17818456 19 17199118712241336521 17844677 252 18339084779034027229 17857418 61 18059003978846257483 1813 80 17913221858012198478 18785283 64 18335708234833372698 19319366 153 18272080656105699190 19427546 62 18335984276154324810 20028762 73 17987789696894371079 20645477 70 18335132064422117915 21054139 6 18201710799378784534 21709351 56 18267587914002827893 2255824 54 18341338803672173474 23557571 272 17095808724555269453 23559900 14 18334862688378979370 23929065 36 17120280860251480344 24771293 8 18272651200505577930 25147074 1 17917154910163099761 312423 11 18060145288789523905 46194498 28 18260537910154861805 474 4 18410856602964255904 5312544 6 18342457066594316502 602551 16 15194982960831108607 6025842 7 18410571803534931380 6034566 193 17827929747195160588 6327066 14 17973442393513309836 9709674 26 18336271124330431803 > 452.52 13.25 4.4 1.27 19.28 0.1 -0.02 3.7 3.53 -11.36 1.19 2.38 0.39 -1.52 > 971.667 > 248.9 > 2 5 10 $$$$