441753 -OEChem-10201908303D 70 75 0 1 0 0 0 0 0999 V2000 -2.3077 -0.4220 -1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -0.9787 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 1.0372 2.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 2.4294 1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 -1.8314 -2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -3.0391 1.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -0.3674 0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -0.7850 0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 1.4554 1.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 0.3966 -0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -0.5740 0.9163 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8871 -1.7391 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0064 0.2441 0.9795 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3178 0.2564 0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1280 1.1270 -0.3156 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6098 1.6115 -0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9930 -1.0032 -1.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5443 -2.1144 0.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0229 0.1884 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -0.8098 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7686 0.4690 0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2872 2.3771 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 -2.9459 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 2.2825 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -2.8330 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5266 1.2979 -0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7798 2.5927 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -3.1955 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -4.0824 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9472 1.6310 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 0.8018 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 1.1541 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 2.2364 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6814 0.9930 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9032 2.1396 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.7456 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -0.1540 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 -0.9900 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 0.9816 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 1.8552 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 3.3617 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 -2.6131 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 -3.6610 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -3.4900 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 2.0012 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 3.0335 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 2.8241 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 -2.1894 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 0.6815 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -0.1818 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 3.3240 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 3.0468 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 0.4585 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 3.2705 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -1.2769 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -2.6257 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2479 -0.6292 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 -3.6507 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 -3.9396 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 -2.3602 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -4.7216 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -4.7013 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -3.8762 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5438 0.7253 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9338 2.1874 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 2.2440 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -0.4630 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 3.0184 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 0.5496 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 2.8302 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 13 1 0 0 0 0 3 53 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 18 1 0 0 0 0 6 56 1 0 0 0 0 7 20 1 0 0 0 0 7 31 1 0 0 0 0 8 21 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 32 1 0 0 0 0 10 34 1 0 0 0 0 10 67 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 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 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 35 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > 441753 > 0.8 > 1 > 33 1 -0.56 10 0.03 11 0.28 13 0.28 14 0.28 16 0.28 17 0.56 18 0.28 2 -0.68 20 0.28 21 0.28 3 -0.68 31 0.81 32 -0.24 33 -0.15 34 -0.3 35 -0.15 4 -0.68 5 -0.68 50 0.4 53 0.4 54 0.4 55 0.4 56 0.4 57 0.4 6 -0.68 67 0.27 68 0.15 69 0.15 7 -0.43 70 0.15 8 -0.68 9 -0.57 > 5.6 > 21 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 25 28 29 hydrophobe 5 10 32 33 34 35 rings 6 14 16 21 22 26 27 rings 8 11 12 13 15 17 18 19 20 rings 9 1 11 12 13 14 15 16 17 19 rings > 35 > 11 > 0 > 0 > 0 > 0 > 1 > 2 > 0006BD9900000001 > 189.0093 > 109.965 > 10165383 225 18412832399273178088 10190108 129 18126005103919204823 10369192 42 18114186362767890276 107951 10 18409171043070202318 10863032 1 18263362491128300131 10906281 52 18041011621993049961 10948715 1 18261950756504807777 11445158 3 18047735015047958654 11578080 2 18192733162922083841 12156800 1 17899729969391160671 12166972 35 12175625096566046472 12173636 292 18262512706221524652 12403814 3 15430307074847317900 12788726 201 18047178937321096570 12895837 130 17826241971836668260 13140716 1 18048323528883419921 133893 2 18052834545571092672 14142880 1 17749664194558087580 14223421 5 18336543794771702995 14713325 29 18189619512973784946 14787075 74 18408878538812205881 14790565 3 18409171029879903741 15463212 79 18117548751399070688 16945 1 18262500568580544979 17980427 23 17313110778230692397 17980427 26 17824805764383546859 20691752 17 17388550306821802061 21033648 29 18270955864406687320 21756936 100 18188202212932383456 22182313 1 18116459001441077027 23227448 37 18336547243361851788 23419403 2 17977702764309092099 23559900 14 18049152276792719682 3298306 158 18411979144322607132 3411729 13 18263078825649943585 350125 39 18193555571306127808 3729539 64 18058463010603834630 4058900 60 18335430010487515890 469060 322 18046359792373654178 5265222 85 18192162701271594716 59755656 215 18413388752699768341 6669772 16 18272092669393314902 70251023 43 17054126483243231119 > 662.48 9.26 3.97 1.64 4.94 3.17 -0.06 -8.78 1.82 1.1 0.69 0 0.24 0.39 > 1499.887 > 345.6 > 2 5 10 $$$$