54649441 -OEChem-04262414553D 72 75 0 1 0 0 0 0 0999 V2000 -3.7997 2.6096 1.0084 S 0 0 1 0 0 0 0 0 0 0 0 0 -4.6601 1.7000 1.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 0.0357 3.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 2.0234 -1.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 1.8190 -0.1490 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1938 -0.4366 -0.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -0.1733 -1.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 0.4001 0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0330 0.3854 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 2.5362 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 1.6196 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 -0.0591 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 3.4187 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -0.6153 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 1.8506 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 0.5145 2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 4.7661 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2431 3.6258 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 2.5062 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 0.7872 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -1.9509 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 -2.7278 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 0.9388 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -2.4654 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -4.0192 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 -3.7567 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -4.5338 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -0.1727 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -4.8299 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 0.2458 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -4.3665 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 1.5924 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 -0.7121 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 -5.2375 -2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 1.9813 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2691 -0.3232 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5798 1.0235 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -0.2042 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 3.4719 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 2.7356 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -1.1410 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -0.1155 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 2.8128 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 0.1940 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.6041 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 5.3186 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 4.6761 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 5.3938 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 4.1647 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7329 2.6744 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 4.2117 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8083 2.8458 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 1.4642 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 2.5423 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -2.3176 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -1.8737 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 0.4078 4.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -4.1568 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -1.0251 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 -5.5376 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 0.4890 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 -1.1864 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -5.9020 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -3.3036 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 2.3493 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 -1.7640 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -4.9588 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 -6.2976 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -5.1087 -3.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 3.0296 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 -1.0688 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 1.3262 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 57 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 32 65 1 0 0 0 0 33 36 2 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 54649441 > 1.2 > 1 16 37 30 18 7 21 26 36 23 31 15 38 19 32 20 29 28 35 34 10 8 12 33 25 39 27 22 17 13 4 11 5 24 6 14 3 9 2 > 46 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 20 0.4 22 -0.15 23 0.54 24 -0.15 25 0.03 26 -0.15 27 -0.15 28 0.44 29 -0.18 3 -0.68 30 -0.14 31 -0.29 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 -0.15 4 -0.57 43 0.15 5 -0.6 55 0.15 56 0.15 57 0.4 58 0.15 59 0.37 6 -0.62 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 8 0.41 9 -0.14 > 10.6 > 11 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 donor 4 13 17 18 19 hydrophobe 5 5 8 9 10 11 rings 6 21 22 24 25 26 27 rings 6 30 32 33 35 36 37 rings 6 6 9 11 14 15 20 rings > 37 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 0341E26100000001 > 132.3074 > 55.902 > 10074138 170 18334295400751078194 11007060 377 18343301448822701861 11135926 11 18261389985160745949 11443803 9 18188199923910097481 11524674 6 18262243218002918276 11720765 8 17548129391619094783 12160290 23 17764074407058232647 12422481 6 17895485743629514186 12857493 111 18053936522584540565 12977781 61 17845953861094720782 13008946 267 17476928948130501576 131258 38 15079365194392083610 13540713 5 17969233407362216052 13560911 23 18265318673414066104 14068700 675 17981599674300161254 14659021 117 18266455597467572999 15324884 4 17759566254713176955 15420108 30 18263638468388869767 15927050 60 18338515240252958878 16994733 274 16916504723094347601 19301679 30 17903081375796584314 20554085 129 18266733597742460272 20642791 13 18337669827939148502 21033648 29 18337681823603600588 21304303 282 18411134745131215383 21703447 108 17763750188873265620 23536364 44 18191008209440636311 23559900 14 9941795623874545941 23929065 36 18269824479704605786 24180151 214 17631734834218522721 255183 313 18261111846339454429 3383291 50 18334861623184657913 38695281 34 18264215707851271007 3882209 13 17977936105713650732 4066623 53 17910665790004540071 44880168 125 18188767233645792470 5080951 261 18041266747086612517 508180 173 15865726912325516622 5085150 59 18187653474619647473 59444896 2 17896574268404432403 6058803 2 17751658769324053284 613672 6 18049732012312602486 6679774 75 17314248674129496642 9961470 85 18337952278047754962 9981440 41 18189908525876745009 > 732.74 16.1 7.08 2.25 34.68 8.15 -1.19 -13.08 -1.92 -15.9 1.92 -0.6 0.68 -2.33 > 1562.396 > 409 > 2 5 10 $$$$