5351516 -OEChem-05082404003D 75 79 0 1 0 0 0 0 0999 V2000 2.3483 -1.6173 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -1.5325 0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 -0.5109 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 -0.6217 -0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2269 -0.6317 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3259 0.7635 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6012 0.5393 -0.2567 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8594 0.7900 0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2280 -0.6829 -0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9851 0.1635 0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4883 1.9789 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 1.8479 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -1.8707 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -1.3690 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 1.2178 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -1.0347 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -1.1087 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 -0.8839 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 0.6043 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 1.7752 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 0.8970 -0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2024 1.0137 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -0.4196 0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0661 2.4064 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 0.3893 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4656 -0.1885 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 -0.7095 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9894 0.0171 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7850 -2.2264 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9322 1.5319 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2796 -0.5278 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.5462 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 0.7800 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 0.3413 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 2.1352 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 2.8850 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 1.8908 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 2.7331 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -2.6799 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -2.2619 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -1.6405 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 -1.8445 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 0.6399 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 2.2698 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -1.3066 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -1.4087 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 -0.3685 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -1.9471 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 0.7419 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -0.3006 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.4513 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 1.7248 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 1.5753 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 2.8116 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 0.7229 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 1.7178 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7293 1.2602 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -1.0957 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 2.6517 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 2.8953 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 2.8712 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 0.5052 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4239 -0.2229 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -0.3051 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6783 -0.5347 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0532 -0.1511 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5752 -2.6855 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 -2.7021 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9687 -2.4743 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8265 1.7653 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8457 2.0159 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0938 1.9894 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1503 0.0437 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2423 -0.4682 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4541 -1.5700 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 3 23 1 0 0 0 0 3 63 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > 5351516 > 0.8 > 1 9 4 8 5 10 7 6 3 2 11 > 17 1 -0.28 16 -0.29 17 -0.29 2 -0.28 21 0.14 23 0.28 25 -0.29 26 -0.29 27 0.14 3 -0.68 4 0.42 45 0.15 46 0.15 62 0.15 63 0.4 64 0.15 9 0.42 > 6.2 > 9 1 24 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 3 donor 3 28 30 31 hydrophobe 5 5 7 10 13 14 rings 6 4 5 6 7 11 12 rings 6 8 9 15 18 22 23 rings 8 1 2 4 6 8 9 16 17 rings > 31 > 10 > 0 > 1 > 0 > 0 > 1 > 1 > 0051A85C00000001 > 125.267 > 45.78 > 10 15 18410005577086186760 10050765 1 18122343468025434995 10165383 225 16773793710868131862 106641 1 17917989490431921170 11135926 11 18261385642959391191 11578080 2 16628537336395344026 11646440 116 18202004343255834304 11719270 70 18343584036481246623 11963148 33 18409160030548072187 12166972 35 17603305968264914533 12236239 1 17418093213090878817 12516196 113 18342458145185171201 13533116 47 12823029594467863140 13811026 1 18412262835929554429 14068700 675 18040157327676530349 14170010 4 18343582962269768241 14251764 18 18273216400083092617 14251764 46 17704353268663698994 14294032 229 17024300826450251069 15183329 4 18186520995561034609 15849732 13 18131069342331921885 16087824 20 18337671915994873901 18608769 82 18411416216118452233 19841028 212 17531802450741441362 20028762 73 18273216409222199543 21267235 1 18411703171177773644 21792934 111 18341887489696690545 22149856 69 18059592269232910531 22224240 67 17203605995424891119 22956985 138 16881017929605236578 23522609 53 18194997147701094225 23559900 14 18336825407720448601 23569917 315 18408891728373156746 3178227 256 18336838558746603515 335352 9 18408888447317608198 34797466 226 16415766340099769952 350125 39 18410292515224491053 4073 2 17968383454835463091 4093350 32 17561368361735919735 4325135 7 18411699885411721767 4340502 62 18413106173463028742 5104073 3 18200031733522482633 59682541 35 18273210928136379009 59755656 215 18335423444379539599 > 620.36 22.34 2.04 1.1 33.43 0.29 0.31 -2.42 -4.07 0.55 0 -1.15 0 0.61 > 1317.88 > 346 > 2 5 10 $$$$