10472575 -OEChem-04252406313D 59 62 0 1 0 0 0 0 0999 V2000 1.7316 3.7994 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 -3.9593 0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 2.6079 -0.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5053 2.4866 -0.7982 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7997 1.0777 -1.3723 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7255 1.2885 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 3.0326 1.2916 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4675 2.9707 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.0194 0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5059 0.0249 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 3.8300 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 0.9606 -2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 3.6880 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 -0.7870 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -1.2060 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 0.4926 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 -0.7491 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -1.7775 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.2252 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 -1.7713 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -3.1451 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -2.4619 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 -3.0295 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 -2.4783 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -3.6889 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 3.1987 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 0.9183 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 1.3954 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 1.1637 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 2.1636 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 2.1365 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 3.5300 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 -0.0106 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 4.8295 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 3.9635 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 0.2313 -2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.9094 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 4.6707 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 3.7841 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 3.4342 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -1.1970 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 -2.1351 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 0.3140 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 1.2770 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 3.2380 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -1.8934 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -1.3925 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -0.3488 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -1.2171 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -1.7322 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -3.7988 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 -3.6087 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -3.3684 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -2.4770 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 -1.5671 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 -2.4892 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 -4.6194 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1096 -3.6815 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -3.6886 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 45 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 14 2 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 10472575 > 0.8 > 3 33 14 5 10 20 6 36 27 18 34 23 29 28 17 8 7 2 35 30 1 19 13 26 11 32 12 4 31 21 22 15 25 16 24 9 > 15 1 -0.68 10 -0.28 14 -0.14 16 0.14 17 -0.14 18 0.14 2 -0.57 20 -0.14 21 0.06 23 0.49 45 0.4 5 0.14 50 0.15 7 0.28 9 0.14 > 5.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 4 15 19 22 24 hydrophobe 5 3 4 7 8 11 rings 6 14 17 18 20 21 23 rings 6 3 4 5 6 9 10 rings 6 5 10 12 14 16 17 rings > 25 > 3 > 2 > 0 > 0 > 0 > 1 > 5 > 009FCC7F00000003 > 60.228 > 45.92 > 10165383 225 17257662646996853841 10411042 1 18410015450509774082 1100329 8 18267589018173829145 11036077 51 17689434884708803170 12293681 160 17763158277353928757 12403259 226 18262798587576828671 12788726 201 17979061696219616274 12839892 36 17257641747522078395 13140716 1 18411705387064673163 13149001 5 18190437451066962501 13533116 47 18123756615540986019 140371 6 18267026055366713014 14223421 5 18047467013720381487 14251740 79 18043533811404380562 14713325 29 17982734069673264606 14790565 3 17903922149567145428 14863182 85 17180258115096344759 14866123 147 18194968435395613259 15463212 79 17402325972073466392 15475509 84 18198646448320442601 16728300 4 17395528078025901800 16945 1 17029906428496056997 19591789 44 16969993558445207662 1979834 28 17325216620364962139 20600515 1 18339652113848092100 20775438 99 17619303983262560655 20905425 154 17754145872704053833 21120745 212 18198084524885439772 21285901 2 17318428158349967031 22182313 1 17753032080932907127 22956985 138 18119525685848465246 23559900 14 18189889988723561647 2748010 2 17969765557909549655 283562 15 17691117145772691469 469060 322 16373576871982114594 484989 97 18261105237402852085 57527306 92 15335442083555513745 59755656 520 17548139927200017750 70251023 43 18262805197558105347 7364860 26 17977952606893741939 81228 2 18053950550042226524 > 502.75 7.78 6.3 1.36 17.33 1.34 -0.01 -11.21 -1.47 -2.6 2.48 -0.67 0.86 1 > 1062.023 > 280.9 > 2 5 10 $$$$