18142 -OEChem-03282409333D 66 70 0 1 0 0 0 0 0999 V2000 -5.2428 -1.2617 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 0.7420 -0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 0.1187 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -0.5178 0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2447 0.8252 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7272 0.7361 0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0720 0.2552 -0.7045 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3944 -0.1293 0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2858 -0.9286 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 1.2784 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -1.0145 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 0.7556 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.0553 -0.4803 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 2.0860 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -1.6675 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 1.2388 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -0.2219 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 2.1420 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 0.6367 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -0.4263 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 1.3632 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2862 0.5969 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5734 -0.9927 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 1.2598 -2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -0.4430 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3410 -2.2736 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -0.8389 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 -0.2420 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1529 -1.7641 1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -1.3681 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 1.5600 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 0.0122 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 1.0510 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -0.2009 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -1.8908 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 2.3679 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 0.8502 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -1.8920 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 -1.1941 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 0.1924 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1858 1.6085 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -0.8227 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 2.2825 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 2.9024 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 -1.4573 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 -2.6013 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -1.8714 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 0.6163 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 -1.1164 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 2.9837 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -0.3907 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 -1.4287 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 2.1135 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 1.8127 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1219 -1.2608 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9879 -2.8322 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2251 -2.8657 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4025 -2.0485 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -1.3376 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 0.0403 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 0.7351 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -0.2701 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -2.8089 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 -1.6756 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 -1.0489 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6586 -2.2268 0.0482 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 1 0 0 0 0 2 25 1 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 13 1 0 0 0 0 7 33 1 0 0 0 0 8 12 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 12 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 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 18 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 18 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 3 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 23 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 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 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M END > 18142 > 0.8 > 1 7 8 5 9 4 6 3 2 > 19 1 -0.43 13 0.14 14 0.14 16 -0.14 18 -0.29 19 -0.2 2 -0.36 20 0.14 21 -0.15 22 -0.06 23 0.66 24 -0.18 25 0.28 26 0.06 3 -0.57 50 0.15 53 0.15 54 0.18 8 0.48 > 6.6 > 8 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 5 25 27 28 29 30 rings 5 4 5 8 10 12 rings 6 13 16 17 20 21 22 rings 6 4 5 6 7 9 11 rings 6 6 7 13 14 16 18 rings > 30 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 000046DE00000001 > 85.4285 > 40.691 > 10 15 17560798858115819080 10299344 5 17967533471800801234 106641 1 13183015233314041493 10670039 82 16009023969572041285 11135926 11 17846776291755532439 11315181 36 18343303677721025800 11386260 185 15141246597608514670 11456790 92 18200889443440329443 11646440 116 17132120156007361242 11719270 70 18202285793069512950 11796584 16 18113057134609584858 12035758 1 17275106145398845638 12166972 35 18187086195344706957 12236239 1 18333453140595284892 12516196 113 16200434659022634624 12616971 3 16773517776120034965 12645989 146 17531250590846576167 12838862 33 17417805102996467693 13073987 5 17346047662141294478 13383668 362 17058352924145872386 13540713 5 17200779280121796564 13668630 136 18040997315831293082 13685833 64 18201726184062239561 13782708 43 18262798596440732059 13885169 127 17458622281190326356 13914758 101 17749389226272278836 14028597 1 18339925909702943642 14251752 14 17968090893962501140 14251764 18 18273216421853204732 14849402 71 15840975785351889592 14856354 85 12540704703868952257 15131766 46 17900546984557980436 15183329 4 13912321279186198152 15198563 99 15213290886069881414 15352257 5 17676488350256396746 15475509 8 14851886890487515012 16728300 4 18193263101994634118 16989713 51 11459012895784897913 16994733 274 11311784959745735095 19301679 30 18270401560886706734 2026 5 17241035493497435554 21033650 10 17240760641170325197 21267235 1 17918005987522845396 21315759 40 18186526522245116718 21792934 111 17632294571172922857 21792961 116 18409161087694478877 22224240 67 15626222412197794692 22956985 138 17840036139966030798 23198884 109 16805323301557731421 23522609 53 18122097327381918952 23559900 14 17774150352810739281 23569943 247 15720778123111868152 23576562 1 11242554257289353011 3004659 81 18343031008118472516 3383291 50 18131635607774190727 4093350 32 14261363418777277764 4098825 35 17385719162858370524 4339292 15 18339355379823873647 437815 12 16225769610170807908 504579 68 14345792760046887935 5104073 3 17559673034801300930 5758199 1 15052015671653273494 59682541 35 16917065589998743938 59755656 215 13984657049512726010 59755656 520 18187079598565181207 6086070 43 18187631510415546837 9689198 14 11023820700405201002 9953998 17 14980236253993817111 > 599.78 21.8 1.88 1.6 19.03 0.03 -0.35 -11.19 3.82 -0.78 0.65 -0.29 0.06 -0.3 > 1288.672 > 328.2 > 2 5 10 $$$$