131751483 -OEChem-09042105363D 57 59 0 1 0 0 0 0 0999 V2000 2.2620 0.0421 -0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -1.2815 1.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 1.6857 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -2.9597 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 -1.4873 1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -0.4062 1.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 3.8964 0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 -1.3209 -0.8318 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6872 -2.2687 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.5138 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -1.3605 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -0.0441 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 1.0283 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.6717 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 -0.5014 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -2.9407 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6988 -0.6284 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 0.6927 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 2.4451 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 2.8634 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 -0.9139 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -1.8287 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 3.3628 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 -1.4780 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 2.8336 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 3.0268 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1992 -2.4558 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 -0.0511 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 3.2354 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 -1.4555 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -2.5721 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -3.1549 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 -0.4851 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 0.5045 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0914 -0.7270 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -3.2193 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -3.6683 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 -3.0641 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 2.2530 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 3.8868 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -2.8527 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -1.7912 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 4.4183 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8365 -1.5312 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 3.5308 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 1.8515 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -3.5416 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8364 -2.4298 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 -2.2118 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0921 -3.4805 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 0.0713 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 0.1940 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1569 0.6894 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -0.5527 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 2.6443 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 3.1036 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 4.2894 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 47 1 0 0 0 0 5 54 1 0 0 0 0 6 21 2 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 131751483 > 1 > 1 70 48 65 67 10 47 68 32 63 55 18 38 56 57 36 75 51 25 20 41 60 11 58 43 46 73 7 30 44 53 76 24 6 72 22 23 45 40 37 64 71 49 27 16 78 19 9 21 8 14 39 2 50 28 5 62 31 77 17 74 42 33 26 66 34 15 52 29 59 61 12 3 54 13 69 4 35 > 25 1 -0.36 10 0.28 11 -0.14 12 0.08 13 0.03 14 0.08 17 0.09 18 0.08 19 -0.17 2 -0.28 20 0.14 21 0.42 22 0.06 23 -0.14 26 0.71 3 -0.23 4 -0.53 43 0.15 47 0.45 5 -0.4 54 0.4 6 -0.57 7 -0.57 8 0.28 9 0.14 > 7.6 > 10 1 1 acceptor 1 29 hydrophobe 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 15 16 hydrophobe 3 24 27 28 hydrophobe 5 1 8 9 11 12 rings 6 11 12 13 14 17 18 rings 6 3 13 18 19 23 26 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 59 > 07DA5E3B00000001 > 88.9903 > 50.875 > 10319926 262 18122889951481270618 10411042 1 18410858763301261175 10930396 42 18121466242388191458 10967382 1 18194130843462945861 1100329 8 18195534687894516096 11578080 2 17313928776364358356 12403259 226 18339642239924071340 12403260 363 18409728447840620306 12553582 1 18265918941298981343 12645989 146 18270689671250838830 12788726 201 18334303045888148362 13083527 12 18341891913338490116 13140716 1 18337966588277268953 13782708 43 17774728533203943750 14068700 675 18411976962336698565 14790565 3 17546177302934300724 15081414 286 18266185109566039553 16087824 20 18122065305049823629 18222031 100 18413392037928302150 18393751 57 18055889195949928482 19591789 44 18337680728238876732 20028762 73 18273212019138057551 20642791 13 18339923705920392423 20721686 56 18336830904808725312 20905425 154 18269007538692506180 21029758 11 18409171012841738255 21236236 1 18266745679621970391 21279426 13 18335132095062025781 22182313 1 18188478168422665853 23402539 116 18412544276009067351 23419403 2 18115005490229515340 23536364 44 18263348219363433055 23558518 356 18261684717720362433 23559900 14 18338517563829577154 24771293 8 18272083933308138512 266924 87 18410575123856666997 283562 15 18337392630396293587 3380486 145 18046921647442347435 350125 39 18338246980906273105 3886686 26 16821059224465634338 5104073 3 18338247062963936915 5171179 24 18343017774833707592 59755656 215 18265899236295002276 70251023 43 18411139134582302563 7471813 234 18412260662233101847 > 555.72 11.45 4.74 1 5.58 3.85 -0.14 -8.03 1.39 -1.68 0.21 -0.04 -0.3 -0.37 > 1186.257 > 311.2 > 2 5 10 $$$$