12332651 -OEChem-04232418373D 47 49 0 0 0 0 0 0 0999 V2000 2.2841 -1.6392 -1.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -0.5844 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 1.3358 0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 1.5427 0.9572 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 0.5496 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 0.7038 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 1.5309 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 2.1676 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -1.7133 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -0.6840 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 0.4571 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 1.5111 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 2.3613 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -2.7363 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -1.7632 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 0.4673 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 2.5830 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3607 3.0271 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -3.8237 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 -2.7017 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -2.8504 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 1.5413 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 2.5984 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -3.8806 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 1.3342 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 -0.2621 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 2.1734 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 0.5651 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 1.5348 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 3.1383 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 2.2386 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5902 2.9784 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9932 1.3916 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 -0.9667 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -0.3490 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 3.4175 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3983 3.1545 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9574 4.0150 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 2.4207 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -4.6350 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -3.5860 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -2.6784 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 -1.8257 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -2.8948 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9168 1.5529 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 3.4355 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 -4.7270 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 12332651 > 0.8 > 1 23 5 25 11 12 24 3 26 9 4 16 2 27 17 20 8 15 7 13 18 19 6 21 10 14 22 > 30 1 -0.57 10 0.54 11 0.09 12 0.18 14 -0.14 15 -0.15 16 -0.15 17 -0.15 19 -0.15 2 -0.24 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.9 31 0.36 34 0.15 35 0.15 36 0.15 4 -0.63 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.45 6 0.33 7 0.27 9 0.12 > 6 > 7 1 1 acceptor 1 18 hydrophobe 1 3 cation 1 3 donor 6 11 12 16 17 22 23 rings 6 2 4 5 10 11 12 rings 6 9 14 15 19 21 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00BC2E6B00000001 > 76.9099 > 35.549 > 10688039 33 17833838548457699027 10693767 8 17699849514417890047 1100329 8 18338233744239092642 11045515 52 17552076620592207743 12293681 4 17831859418901084835 12532896 13 18408325501100114730 12730499 353 18263090920763490441 12788726 201 17976528730587355043 13540713 4 17987243420741846880 14955137 171 17974845064996054994 17138139 8 17701511049114105317 17357779 13 17769093789102327926 17899979 129 18120939408746929933 18681886 176 17908978816507017979 21049683 118 18264747974342383881 21285901 2 17698738225963284294 21304303 94 17987795194889151351 21641784 216 17616269403566819637 23175994 123 17617943976950490338 23558518 356 18191023619576779104 23559900 14 18059586784913308908 238 59 18196660592623054433 23845131 108 18261109639522790307 3060560 45 18266179426859894973 3178227 256 18193851335807909243 3759504 43 18335424590481588977 394222 165 18264490572746797515 4058900 60 18265906756935828513 469060 322 17386282220687270791 5283173 99 18269555107745216684 53917941 68 18339637940239899313 59755656 520 18408037411947673652 6025842 7 18193832640438047269 81228 2 18050569847997049873 > 473.1 9.63 5.19 1.35 6.99 3.69 0.16 -15.17 -3.39 4.82 0.16 -0.01 0.63 0.34 > 1009.7 > 262.9 > 2 5 10 $$$$