46902967 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 35 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 11 15 9 11 14 15 20 43 19 22 8 9 10 28 11 12 29 30 31 13 32 33 15 34 35 16 36 37 17 38 39 40 41 42 18 19 21 44 45 23 24 22 46 47 25 48 26 49 27 50 27 51 1 2 2 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 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 7 8 10 9 28 2 1 8 7 12 11 29 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 -8.6389 0.6614 -1.9515 2.5824 -2.881 6.1796 1.7057 0.5441 2.8981 1.4757 1.2273 -0.5824 2.7028 3.5875 -1.8731 2.4632 4.2483 3.5938 5.5288 -4.218 4.2306 5.5118 -5.1027 -4.6509 -6.4204 -5.9686 -6.8534 1.8763 0.1739 2.993 3.8365 0.6112 1.2321 -0.3003 -0.805 2.9574 3.5715 4.3169 3.1056 1.6256 3.3529 2.2393 -2.6469 2.5919 6.0904 3.7403 6.0519 -4.7781 -4.026 -7.0972 -6.2913 1.4416 1.1636 -0.357 -0.1864 -0.2472 1.9208 -1.9576 -1.1581 -1.5458 -3.4604 0.1119 -0.8749 -4.215 0.7026 -0.4644 -5.7161 1.5216 2.6009 1.2254 0.1452 3.3406 2.9631 0.3191 0.358 0.7057 0.7445 0.9183 -1.6119 -1.6775 -2.136 -1.5742 -3.7016 -3.8048 -0.0789 -1.7739 -3.8759 -4.0183 0.1116 1.3819 -5.9691 -6.2363 -6.094 -0.381 2.8817 0.394 4.1868 3.5076 0.1566 0.2439 0.8368 0.9065 -0.2839 -1.1763 -1.3699 -1.0491 0.7845 0.8793 0.1791 -0.4359 -0.676 0.1769 -0.9165 0.5422 0.6844 -1.59 -0.1506 0.7087 -0.5192 0.0639 -0.0801 0.5364 1.0542 1.4229 1.6007 -0.7724 1.3562 -1.017 0.0473 1.2089 -1.3299 -1.5938 -0.1141 0.8069 -0.8362 1.2427 1.1296 1.6954 0.0468 -2.156 -2.3039 1.3665 1.077 -0.294 1.766 -0.2466 -0.4949 1.5216 2.1903 2.6253 -1.6468 2.1966 -2.0424 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBAEB700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.5909 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17530969128470307445 10411042 1 17759803646267419850 11297750 10 17607237659006433638 11505856 67 17471870563286951156 11607047 191 18270950359017794816 12730499 353 18334588927285033119 13533116 47 18262524672132500743 13540713 4 17606105196204401149 13692114 37 18117565247699555291 13955234 65 18336548209655906810 14461889 52 17968670414411518883 14565420 104 18411416237028695578 14739800 52 18273213075636046217 15142526 21 18198903802280718488 15183329 4 15698006249442356457 15420108 30 18263635320526566658 16096371 109 18410009918913008090 17913733 40 18335136505423602695 18335252 114 17917716794764541756 19319366 153 18343298171578272398 1979834 28 18113343006835916572 20511986 3 17846773035970114733 20715895 44 18201440341526353936 20771845 65 18051971424944480386 21033648 144 18411415116727871565 21033648 29 18265332992433980356 21049683 118 18127390445430061106 21049683 271 18043541508481868486 21150785 3 16845573136980561013 21304303 282 17982438593267037446 21344244 78 18125709098592975938 21403212 168 18341325657120107096 21703447 108 18043243535912696875 22182313 1 17604139320853604175 23081809 10 11747235567244366243 23559900 14 17531823333526223155 23845131 108 18336266842132603810 244849 19 17533198792033131631 249999 5 18335421227665134322 2838139 119 17846219985515565825 3472631 163 17846502572925378836 376196 1 17915459604924564414 4093350 32 18261669290439902587 4149490 64 18261112955237920291 5104073 3 18334581265211174707 5372103 7 14260488323828414752 5385378 56 18408321068846716016 543368 44 17988927795309310049 563151 74 18409735062649652907 57091435 61 18272372000843948848 6695519 79 18124622965772840963 6697151 62 17684904939857820063 9981440 41 18263364861560624682 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 534.91 19.21 4.86 1.35 36.88 7.67 0.05 -17.09 2.89 -12.11 2.22 0.06 -0.43 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.112 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.7 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 36 8 86 13 61 83 16 75 34 7 62 68 56 38 4 23 69 48 52 40 32 18 72 47 57 17 71 79 30 2 76 19 73 88 5 26 82 64 85 28 33 3 37 74 55 10 51 29 15 20 42 35 6 25 54 81 87 27 80 67 46 45 77 12 63 24 49 44 66 11 70 58 53 9 31 60 65 78 50 21 39 14 41 84 59 22 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.11 11 0.57 12 0.06 14 0.44 15 0.57 17 -0.14 18 -0.15 19 0.16 2 -0.57 20 0.12 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 3 -0.57 4 -0.66 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.62 8 0.06 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 4 7 8 9 11 rings 6 20 23 24 25 26 27 rings 6 6 17 18 19 21 22 rings 27 2 2 0 0 0 0 0 1 4