51744992 -OEChem-05032423153D 65 67 0 1 0 0 0 0 0999 V2000 -0.3668 1.2622 2.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -2.8646 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -3.0925 1.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 -0.8912 -1.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -1.0999 1.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 2.0439 0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 0.1174 0.3237 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4346 0.5742 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -1.3123 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 1.1766 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 0.1015 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 1.4819 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -2.0339 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 3.1566 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 0.5366 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 4.4359 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 1.4442 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -2.0074 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 1.9168 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -0.8699 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -1.7356 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 4.8829 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 1.9088 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -1.9659 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -2.1714 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -1.0162 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 6.1914 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -2.8545 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -3.3759 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -1.8876 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 -0.7324 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 -1.1680 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5474 -0.1516 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.0268 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -0.3977 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -1.9916 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 1.8764 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 1.9054 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 2.9066 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 3.2942 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 0.1698 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 4.2860 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 5.2298 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 2.6215 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.6533 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 -0.3392 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -1.3782 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 5.0106 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 4.1183 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 2.9050 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 1.9779 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 1.2122 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -1.3690 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -2.7423 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.6738 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 6.9927 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 6.4933 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 6.0884 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 -3.0849 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -4.0820 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 -2.2314 -2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 -0.1692 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 -0.7034 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 0.8507 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3716 -0.0219 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 37 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 51744992 > 1.2 > 3 18 8 27 21 29 53 59 69 52 97 56 47 62 65 81 45 68 91 92 64 94 78 55 26 38 89 34 40 31 36 17 2 99 63 41 19 85 86 20 51 42 79 15 5 43 58 44 72 80 4 37 90 6 22 7 28 61 82 13 33 76 24 98 48 66 96 10 9 39 57 67 35 84 83 49 70 75 93 32 54 46 88 25 11 14 87 23 77 73 1 12 30 95 71 74 50 60 16 > 41 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.14 18 -0.04 19 -0.15 2 -0.28 20 0.14 21 0.09 23 0.14 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.28 37 0.15 38 0.37 4 -0.36 41 0.15 44 0.15 5 -0.66 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.5 8 -0.14 9 0.48 > 12 > 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 18 24 28 29 rings 6 21 25 26 30 31 32 rings 6 8 11 12 15 17 19 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031590E000000003 > 90.3659 > 45.672 > 10006869 2 18121246228272446217 10190206 1 18338816575733355692 10675989 125 18335978701260296937 10930396 42 17767938168892970192 1100329 8 17903089841382580050 12160290 23 17912672123488310009 12293681 160 18262240031189945345 12788726 201 18342747299199475121 133893 2 17676500423646497882 13642711 20 18122613114103570044 13757389 114 17475806355695766262 13911987 19 17974025130127369124 14068700 675 18265880398405060802 15183329 4 17632580453497800055 15210252 30 18263074582217500141 15420108 30 17111837172619893081 15664445 248 18268706284785034445 18365409 1 17692515729301581237 2132832 1 18335698287451699224 22393880 68 17915456322947714415 23419403 2 17470669652003546066 23559900 14 18190752023594678420 266924 87 18337401508304352932 3298306 158 16970837468059048029 3388396 114 18337684082845829356 4066623 53 18270098138294973525 513532 50 17702368732006912143 5895379 119 18126290735832693062 7164475 11 18341047406756422148 > 645.69 9.27 6.09 1.94 7.02 10.46 0.18 -3.89 5.34 -0.64 -0.62 0.07 -0.39 -1.88 > 1372.359 > 361.2 > 2 5 10 $$$$