19688 -OEChem-05132418313D 68 71 0 1 0 0 0 0 0999 V2000 -2.5957 -1.2681 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7214 -0.3290 -0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -2.1933 -1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -0.4187 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5534 0.0218 -0.8859 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7506 0.8948 -0.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6771 0.0827 0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4519 -1.1663 -0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6188 -1.2518 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 0.5884 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -0.4868 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 0.9722 0.8800 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7534 -0.2564 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 1.3860 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 0.7715 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 2.1799 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 1.3652 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.3729 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -2.5229 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 -0.6373 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 0.9608 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -0.0062 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -1.8049 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -3.6263 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8255 -1.8739 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 -0.4993 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8034 0.3894 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2654 1.7462 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 2.6238 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 3.9855 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -0.8738 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 1.7918 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -0.7839 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -2.1753 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -1.5584 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 0.5121 -2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.6456 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 0.3209 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -1.1858 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 1.8871 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -0.8276 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 0.4147 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 2.0213 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 0.5268 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 1.3956 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.4030 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 1.4354 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 2.4394 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 3.1244 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -0.0701 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 1.1939 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5205 -0.9625 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2723 -1.5190 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 1.2551 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 -4.6049 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6741 -2.3970 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 -2.4956 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0492 -0.6373 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 0.0055 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 0.5486 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6411 -0.1150 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.5978 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 2.2560 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6843 2.1286 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0669 2.7621 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0358 3.8852 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6530 4.5960 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4094 4.5207 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 3 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 23 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > 19688 > 1 > 2 55 40 17 41 12 56 35 23 15 53 44 38 27 14 49 19 48 42 52 4 57 30 31 9 33 7 18 34 50 5 13 47 45 43 11 54 1 26 46 21 22 6 28 32 24 3 36 39 20 25 16 10 51 37 8 29 > 16 1 -0.43 12 0.14 16 0.14 17 -0.28 19 -0.2 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.66 24 -0.18 25 0.06 3 -0.57 54 0.15 55 0.18 8 0.48 > 8.8 > 9 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 5 25 26 27 28 29 hydrophobe 5 4 5 8 10 13 rings 6 12 17 18 20 21 22 rings 6 4 5 6 7 9 11 rings 6 6 7 12 14 16 17 rings > 30 > 5 > 1 > 0 > 0 > 0 > 1 > 8 > 00004CE800000002 > 69.3212 > 45.784 > 10076449 9 14779553383207630552 10190108 129 16878230744605249640 10554248 39 15410900682334011128 10674148 151 18333454249287535248 11796584 16 17916593175928419118 12107183 9 18187365424132291909 12236239 1 18262804085155371498 12422481 6 18113900438215252695 12969540 114 16343712040733911197 1361 4 9367352530768237017 13631057 29 9943802279887005381 14674994 50 13479434780723382369 14790565 3 18337397153207644805 14856354 85 17313390071269577547 15142383 8 18202281390806934576 15183329 4 17968369130365020126 15238133 3 18342459270044694008 15840311 113 17968381259869804469 18335252 98 11963390734985463768 18608769 82 15792015649031543858 19302320 297 18187943767797888501 21267235 1 17458059392147051546 21796203 349 11459010619694095877 21859007 373 18341334379339206197 22122407 14 17968672608981941009 221357 26 17458615757878607140 2260408 40 15430601624252844291 23522609 53 17531831128269367700 23559900 14 17344936163660540678 23569914 2 17127848579183449345 2838139 119 18343016705924881737 350125 39 17748824120577590812 392239 28 16298383582941399697 4015057 19 14620513479814985651 46194498 28 13479126935301302958 5104073 3 17749943470348343704 6086070 43 16916773094373075379 7226269 152 17703515475294895859 > 599.78 18.07 3.12 1.71 4.18 0.24 0.05 12.58 -4.47 6.7 0.93 -0.75 -0.12 -1.36 > 1257.883 > 334.9 > 2 5 10 $$$$