69970938 -OEChem-05072411283D 47 49 0 0 0 0 0 0 0999 V2000 -3.2357 -1.4762 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 0.7893 -0.2795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 -0.6928 -0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 1.6218 -0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 1.2831 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 0.6736 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 1.1919 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 0.2482 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 0.4171 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5501 1.7685 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 0.7906 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -0.5736 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 1.8346 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 -1.9874 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9918 1.7099 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 1.0334 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 3.1329 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -3.0824 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -2.1490 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 2.3311 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 3.3809 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -4.3392 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -3.4057 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -4.5008 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 2.3351 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 0.7615 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -0.3823 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 1.1893 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 0.1442 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 1.7348 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 0.8312 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -0.7873 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 1.7708 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 2.8107 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4593 1.2115 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6609 2.1262 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 2.2866 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2989 0.6772 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0592 0.2294 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 3.9614 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -2.9718 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -1.3178 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 2.5237 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 4.3922 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -5.1914 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -3.5330 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 -5.4794 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 33 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 69970938 > 0.8 > 1 36 25 10 22 63 51 21 62 29 20 49 46 3 45 5 9 56 4 41 6 67 7 8 66 59 44 38 42 23 43 64 27 33 24 34 58 48 52 2 35 15 57 16 19 13 17 18 31 11 32 26 37 65 61 30 54 47 39 40 12 28 14 50 53 60 55 > 30 1 -0.57 11 0.09 12 0.54 13 0.18 14 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.24 33 0.36 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 6 0.27 8 0.33 9 0.45 > 7 > 7 1 1 acceptor 1 15 hydrophobe 1 2 cation 1 2 donor 6 11 13 16 17 20 21 rings 6 14 18 19 22 23 24 rings 6 3 4 9 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 042BABFA00000001 > 71.2731 > 35.55 > 10319926 262 18270668905494945136 10411042 1 17690842688751904591 10493431 412 18409166610684824196 1100329 8 17833274503783697043 11049842 53 18117868584565269830 12422481 6 17825093832097672922 12788726 201 17830191438254932438 12930653 34 18408893918984766611 13004483 165 17620753220965123558 13140716 1 18263364685529950003 13540713 4 17753901511257646669 138480 1 17617380576030452919 14466204 15 18409167688537584024 14790565 3 18410575046467452160 14844126 61 18192149523836871546 14866123 147 18266457788112247962 14955137 171 17762339115601104566 15042514 8 18120097448547315787 15230672 131 18409166577253818906 15326921 28 18192690307791931048 15420108 30 18409721833607211503 15664445 248 17409097898243456734 15927050 60 18412824673170818806 17913733 40 18268449961489659697 17980427 26 18126274238821086108 18785283 64 18049437037498702090 20554085 129 18199449018035035305 21756936 100 18342449370609209428 23366157 5 17680166083390906231 23559900 14 17762055441779869227 23728640 28 18191309475473256106 255183 313 18198642092875645867 283562 15 18340201986042996935 3411729 13 18189899707960226409 3610482 184 17896613967446356956 4073 2 18339642365401301928 5104073 3 17903095339358152505 5265222 85 18264509394000194894 5385378 56 18194975049624377449 58260988 114 16154558738633151946 59755656 520 18411131442459126596 7364860 26 18049731711173462447 77188 2 17042888988981083854 9896288 288 18336835272215894434 9981440 41 18408611335827405385 > 473.1 12.44 5.6 0.93 28.04 6.77 0.05 -17.87 -3.52 -2.36 -0.19 0.16 0.11 -0.02 > 1004.673 > 262.8 > 2 5 10 $$$$