444679 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 67 68 69 70 71 72 73 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 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 21 62 3 4 6 12 7 8 30 10 13 31 7 9 11 32 11 33 34 16 10 35 36 14 15 17 37 38 39 40 41 42 43 22 23 44 18 19 20 45 46 18 47 48 49 50 51 21 52 53 21 54 55 56 57 58 59 24 60 25 61 26 27 63 28 29 64 65 66 67 68 69 70 71 72 73 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 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 12 1 1 3 2 8 7 30 2 1 4 2 13 10 31 2 1 5 7 9 11 32 1 1 9 5 15 14 17 2 1 13 4 23 22 44 2 1 21 1 20 19 56 2 1 25 24 26 27 63 1 1 23 13 60 24 61 25 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 67 68 69 70 71 72 73 8.2914 -0.409 0.3535 -1.8282 2.5562 0.2259 1.8187 -0.5546 4.0347 -1.9812 1.712 -0.3888 -2.9707 4.6685 4.8864 2.4832 4.0525 3.9177 6.1689 6.3885 6.9018 -2.7707 -4.291 -5.2921 -6.6103 -7.8031 -6.7372 -7.6752 -9.1479 0.3348 -1.8279 2.6502 0.1366 -0.2473 -0.4042 -0.3786 -2.5435 -2.5097 1.7539 2.1464 0.6254 -0.9627 -0.8101 -3.008 4.7287 4.5517 1.9761 5.0341 3.3332 3.8148 4.3751 6.5239 6.4533 6.6262 6.9178 6.7793 -2.4273 -3.7157 -2.0829 -4.4188 -5.1664 8.7447 -6.599 -7.8265 -7.5775 -5.8366 -6.886 -8.544 -7.6056 -6.79 -9.1572 -9.9705 -9.3651 -0.1008 0.3344 -0.8635 0.0418 0.4475 1.6164 -0.8657 -2.0553 0.5101 -1.4868 1.7125 0.3554 0.8223 -0.8829 1.407 -1.9687 1.1093 -1.9959 -0.9698 1.3556 -0.0798 2.3282 0.3995 -0.1431 -0.5793 0.1972 -2.0964 1.7126 -0.2619 -0.7649 0.2473 0.4534 1.6385 2.5254 -2.8808 -2.4451 -1.7583 -1.9158 1.9309 2.5837 0.2716 -0.4693 1.2866 0.6256 1.097 2.4496 -2.9168 1.0233 0.6011 2.1786 -2.9743 -2.0018 -0.6888 1.8031 1.9682 -0.4804 2.5817 2.8639 2.7375 0.5488 -0.2931 0.4661 -0.3781 0.0035 -2.497 -2.6127 -2.3628 2.2341 1.9688 2.1108 -0.1749 0.3451 -1.3009 0.2586 -0.0998 0.5002 0.4455 0.429 0.4647 0.1505 0.1835 -0.1705 0.2834 0.0863 -1.6484 -0.1888 -0.2857 0.7756 -0.2258 -1.5993 -0.3222 -0.4297 0.5066 0.569 -0.0024 0.4085 -0.3017 0.2995 -0.3278 0.1178 -0.1314 0.2548 1.5993 1.528 1.5268 1.5584 0.0945 0.8873 -0.8258 -0.6175 1.1423 -0.9847 0.5913 -2.0512 -2.0836 -2.0405 -1.2678 1.8176 0.7122 -0.3689 -2.0782 -2.2521 -1.5934 -0.4334 -0.3101 -1.452 -0.4662 1.2468 1.5828 1.006 -0.16 -0.7457 1.4785 -1.3718 0.9058 1.3796 -1.4089 0.6932 0.4708 -0.9347 -0.5477 0.9314 -0.6371 1.3464 -0.1394 -0.0107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C90700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.1595 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261388988553895912 10050765 1 18122343472156858993 10299344 5 17704352169806205503 11135926 11 18334287666164298759 11578080 2 16628535128840286610 11719270 70 18411135827061995106 11963148 33 18409441514172739763 12236239 1 17632298955922646168 12516196 113 18413671309797468297 12838862 33 18339908373282654690 13885169 127 18411136914553656857 14170010 4 18408042922686145525 14251764 18 17846501430395337225 14251764 46 18410855464486523634 15183329 4 18413111641425713193 15439362 3 17911511310252261168 15849732 13 18410573998542814167 16087824 20 18338516345146081069 18335252 98 18412266138501319083 18608769 82 18410570695866125761 18681886 176 18340761620434348075 19841028 212 18261389988838820682 20771845 171 17240493464772752142 21267235 1 18342461417876222222 21792934 111 18341038627917194176 22149856 69 18270977777566357483 22224240 67 18260828206709613395 23522609 53 18125191349118522465 23559900 14 18268704077277092889 23569917 315 18335427859132102042 249057 3 16272203119924995769 335352 9 18410578396858278932 34797466 226 17275389806825263308 350125 39 18411135823383907337 3545911 37 18411418410714637858 3633792 109 18272654506601695803 4073 2 18114186375990571027 4325135 7 18411418410472012399 4340502 62 18410291419638370718 5104073 3 18264494987735775032 59755656 215 18335421240866131391 59755656 520 16950560021654064851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.94 23.31 2.11 0.91 25.49 0.19 -0.26 -0.18 1.3 0.25 0.04 -0.53 -0.16 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1234.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 9 12 10 13 5 8 11 7 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.68 13 0.14 14 -0.28 16 -0.15 18 -0.15 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 3 0.14 47 0.15 5 0.14 51 0.15 60 0.15 61 0.15 62 0.4 7 -0.28 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 2 3 4 8 10 rings 6 2 3 5 6 7 11 rings 6 5 7 9 14 16 18 rings 6 9 14 15 19 20 21 rings 29 8 8 0 1 1 0 0 1 1