18142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 20 21 21 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 8 23 22 25 23 5 8 9 15 6 10 31 7 14 32 11 13 33 12 19 11 34 35 12 36 37 38 39 40 41 16 17 42 18 43 44 45 46 47 18 21 20 48 49 50 24 22 51 52 22 53 26 54 27 28 55 56 57 58 29 59 60 30 61 62 30 63 64 65 66 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 8 9 15 1 1 5 4 10 6 31 2 1 6 5 7 14 32 1 1 7 6 13 11 33 2 1 8 1 12 4 19 2 1 13 7 17 16 42 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -5.2428 5.6591 -7.0833 -2.8847 -2.2447 -0.7272 -0.072 -4.3944 -2.2858 -3.0912 -0.7499 -4.5093 1.455 -0.1306 -2.6318 2.0899 2.2022 1.3614 -4.8295 3.7041 3.5356 4.2862 -6.5734 -5.1837 6.3364 -7.341 6.0092 7.8427 7.1529 8.3405 -2.4174 -0.494 -0.2091 -2.5443 -2.6982 -3.0844 -2.7259 -0.4473 -0.3953 -4.8779 -5.1858 1.5896 -0.4003 -0.5541 -3.0628 -3.0825 -1.5702 2.0517 1.8099 1.8493 4.2165 3.8578 4.0165 -5.4977 6.1219 -6.9879 -7.2251 -8.4025 5.0395 5.9889 8.0882 8.2957 6.8826 7.3882 9.201 8.6586 -1.2617 0.742 0.1187 -0.5178 0.8252 0.7361 0.2552 -0.1293 -0.9286 1.2784 -1.0145 0.7556 0.0553 2.086 -1.6675 1.2388 -0.2219 2.142 0.6367 -0.4263 1.3632 0.5969 -0.9927 1.2598 -0.443 -2.2736 -0.8389 -0.242 -1.7641 -1.3681 1.56 0.0122 1.051 -0.2009 -1.8908 2.3679 0.8502 -1.892 -1.1941 0.1924 1.6085 -0.8227 2.2825 2.9024 -1.4573 -2.6013 -1.8714 0.6163 -1.1164 2.9837 -0.3907 -1.4287 2.1135 1.8127 -1.2608 -2.8322 -2.8657 -2.0485 -1.3376 0.0403 0.7351 -0.2701 -2.8089 -1.6756 -1.0489 -2.2268 0.1839 -0.6611 0.393 0.029 0.4414 0.6209 -0.7045 0.0498 -1.3286 1.6278 -1.2764 1.3186 -0.4803 1.0504 1.048 0.2421 -1.7998 0.921 -1.1347 -1.5701 0.1641 -0.6392 0.3506 -2.0976 -0.2949 0.4768 1.1354 -0.2477 1.5316 0.6505 -0.3613 1.4127 -1.4527 -2.1066 -1.6553 1.7379 2.5681 -0.6935 -2.2979 2.185 1.1834 0.1694 2.0949 0.4525 2.032 0.6918 1.2082 -2.4936 -2.2948 1.4076 -2.5387 -1.1532 0.7867 -2.9518 -0.9956 1.3472 -0.4344 0.6143 1.2327 1.7919 0.1867 -1.2437 1.34 2.5969 1.2472 0.0482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000046DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.4285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.78 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.672 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 8 5 9 4 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 6 0 0 0 0 0 1 1