52660074 -OEChem-05052412293D 48 51 0 1 0 0 0 0 0999 V2000 0.5009 -0.2747 2.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -1.0878 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -0.4037 0.8809 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 0.5187 -0.8228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 0.5834 1.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 -2.8263 -0.6302 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2545 -1.5533 0.1989 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5443 -3.9530 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -0.4587 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -2.5446 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -4.4170 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 0.6816 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -0.4800 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 1.2406 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -0.0347 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -0.1485 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3362 1.2062 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 0.8743 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 0.4225 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 2.3915 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8277 2.3520 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 2.9357 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 1.4962 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 0.5990 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 1.6608 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 1.2198 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -3.2089 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -1.8449 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -3.6454 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -4.8199 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -2.1392 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 -1.8364 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -3.4656 -2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -1.1548 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -1.0478 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -3.6470 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -5.3004 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -4.6858 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 0.7967 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -0.5903 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 0.7512 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 2.8525 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7571 2.7959 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 3.8260 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 1.8397 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 0.2600 -2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3989 2.1404 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 1.3588 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 52660074 > 0.8 > 1 39 15 28 23 40 30 20 48 36 43 17 47 6 7 34 46 49 51 44 29 8 16 22 42 19 10 50 41 25 37 24 31 21 27 11 5 2 32 4 18 35 38 26 45 14 9 12 13 33 3 > 33 1 -0.57 12 -0.15 13 0.71 14 0.23 15 -0.24 16 -0.15 17 -0.15 18 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.03 34 0.37 35 0.27 39 0.27 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.03 7 0.48 9 0.01 > 6 > 12 1 1 acceptor 1 10 hydrophobe 1 11 hydrophobe 1 2 donor 1 3 donor 1 5 cation 1 5 donor 3 3 4 9 cation 5 3 4 9 12 14 rings 5 5 15 16 18 19 rings 6 12 14 17 20 21 22 rings 6 18 19 23 24 25 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 11 > 0323876A00000001 > 42.8378 > 61.094 > 10165383 225 18343028783203671729 10369192 42 18411427193997014165 105312 117 18342176673928246222 10675989 125 18127981797759214242 107951 10 18412831304020049222 11823591 26 18411129208907138909 12107183 9 18190445101000205458 12166972 35 12175611889151006865 12293681 160 17917713469958273176 12390115 104 18341618118174715923 12760667 363 9367343743554676093 12788726 201 18194101135623280059 12895836 83 18411981368709608033 12895837 130 18189626114855665708 13540713 5 18265871640803597275 14341114 328 16877670049726085873 1454969 45 18409166641477472191 15163728 17 18337962164634461949 15183329 4 15195286387401869705 15230672 131 18336270064249658150 15463212 79 18336254721555111122 17349148 13 12031793599569681948 17980427 23 17603312548866468293 18785283 64 17973156240873822595 20028762 73 9007052466161811784 20775438 99 10443358769043529845 21033648 29 18341325660645402600 21120745 212 17757283947625287239 21756936 100 18040717004210113898 22393880 68 17775001345304795342 23559900 14 17613715921857005243 24771293 8 18188215291841731109 2838139 119 18410001118298502148 3610482 184 17896052095202322180 3729539 64 17984159071076429030 38570 142 17202776886865127633 392239 28 16226631648878573313 4015057 19 16486971851496688128 4058900 60 18267877077392933577 44249763 50 18199457935057125792 463206 1 10231453230195811389 5219985 13 18335419032709492701 5252454 2 18339349799473652937 5283173 99 18199748210421234912 563151 74 15719931554934577179 5718773 13 8934413213625211241 57527585 21 18050825755825648053 59755656 520 17489039218601978195 6327066 14 18336259059957454813 77188 2 17184754031117360891 7808743 9 18335700559062397201 7970288 3 9151164363907499497 960060 61 15554444094140162928 > 509.27 14.87 4.04 1.52 11.44 5.14 0.16 -17.59 1.1 -4.52 0.47 0.45 0.25 0.11 > 1114.469 > 275.4 > 2 5 10 $$$$