10360683 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 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 20 20 21 21 23 23 23 24 24 25 25 25 26 26 8 21 22 4 5 9 27 7 8 14 6 13 28 10 11 29 10 30 31 12 32 12 33 34 35 36 16 17 18 37 38 15 39 40 41 42 43 16 44 45 19 46 47 48 20 49 22 50 22 51 23 24 25 52 53 26 54 26 55 56 57 58 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 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 4 9 5 27 2 1 4 3 8 7 14 2 1 5 3 6 13 28 1 1 6 5 11 10 29 2 1 8 1 12 4 32 2 1 11 6 16 17 18 1 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 3.7415 -6.6141 0.5029 1.3021 -0.9279 -1.6748 0.6084 2.6611 1.4343 -0.8653 -3.1761 2.8427 -1.6751 1.4497 -3.1238 -3.8243 -3.3078 -3.9036 -4.9233 -4.997 4.9285 -5.5962 6.0267 5.2501 7.2206 6.6407 0.4197 -0.892 -1.6958 0.642 1.1343 2.5662 1.2333 1.335 -0.9095 -1.3141 3.4864 3.2977 -1.1763 -1.6491 0.4893 1.9771 2.0241 -3.1621 -3.6242 -4.3545 -2.7397 -2.9581 -3.5273 -5.3503 -5.475 6.2064 5.8155 4.6003 7.8886 7.8135 6.6222 7.2161 -0.756 -0.4486 0.8326 -0.2993 0.9437 -0.4068 -1.6279 -0.0953 2.0375 -1.6218 -0.3625 1.435 2.1252 -0.1576 2.1953 0.8832 -0.2946 -1.6294 0.8476 -1.6704 -0.5054 -0.4261 0.1603 -0.7818 -0.0424 -0.3344 0.6087 1.127 -0.5309 -1.818 -2.4644 -0.4583 2.7807 2.5376 -1.6527 -2.557 1.7969 1.7555 3.0677 2.038 -0.1461 0.7582 -0.9972 2.4376 3.0222 -0.1577 0.5322 -1.2151 -2.5791 1.7482 -2.6101 -0.3029 1.2243 -1.2516 0.8251 -0.9019 0.5641 -1.1117 -0.4887 1.7783 0.1181 -0.5556 -0.4173 -0.1415 -0.2324 0.1413 0.0116 -0.6791 -0.6158 0.1652 0.2191 -2.0922 -0.2527 -0.0016 -2.1542 -0.1875 0.7685 0.5802 0.1335 1.0948 -0.617 1.4008 0.3185 1.7058 1.1951 -1.4967 0.9542 0.8483 -0.7082 1.1756 0.7899 -0.9582 -1.7722 -0.3272 -0.6439 1.1093 -0.035 1.3133 -2.6138 -2.3774 -2.5006 -1.321 0.2659 -2.4554 -2.5908 -2.6356 -0.5608 1.1971 0.8313 -1.5916 -0.7609 2.1244 0.3271 -0.0212 2.3312 2.2168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009E176B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.2089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18343016705819010416 10319926 262 18412536630755940089 10906281 52 18201169835995622894 11315181 36 17967812755885138189 11445158 3 17968376852974747174 11646440 116 17917716798832370312 12035758 1 18202278113467105256 12107698 1 18261111893668477377 12166972 35 17312827103888081756 12236239 1 17676206853767432196 12403259 415 18059848467963561360 12516196 113 18407758136616749408 12596602 18 17749387044856154168 12616971 3 18130223856107375124 12633257 1 18130508625397640325 12838862 33 18341319012811150057 13073987 5 18334854962186331954 13140716 1 18269273650085778567 13288520 33 16225766320405245567 13540713 4 18054518997769837639 13540713 5 17983574396908651957 13668630 136 15936410026887332258 13685833 64 16877662370461425010 13782708 43 16588021316490879730 14251764 18 18261113002154804094 14341114 176 18272093760056278214 14849402 71 18266180711488367296 14856354 85 18336551602706294975 15048467 5 15267345106493986115 15183329 4 18409443692120760382 15461852 350 16845566535520888229 15716309 27 17603586326497113834 15788980 27 16660360364172969822 16110190 28 18272652393362046544 17349148 13 17821454551287976900 17844677 252 15719392807174759990 17980427 23 17561073761107459756 1813 80 17168431454911877822 18927931 339 18412261748812380935 200 152 15791730789098396588 20028762 73 18200871893466525127 20567600 247 16153701016647762666 21033648 29 16558451064249425298 21130935 74 17489870436196750726 21150785 3 14634871968076121506 21267235 1 18409453575135933446 21637258 2 16443058400850070296 22122407 14 14836123312112595962 22182313 1 17916596323179000821 22224240 67 17489585666736991327 22393880 68 11458716044212771873 23402539 116 18201711860293462708 23522609 53 17971222337169854676 23536379 177 16370718206696431318 23559900 14 18339069475585646648 23569914 152 12689531264773518842 23569943 247 17273705239322493710 24771293 8 17773862268828951856 2838139 119 12679463083968721794 3178227 256 18335432278499364595 335352 9 18411416216155401933 3383291 50 18260545645481380026 34797466 226 18131079260050095180 350125 39 18412548729694941824 392239 28 18337121141608624707 4093350 32 15984833584268960030 465052 167 18187085049094243106 5104073 3 18199749313668628731 5385378 56 17703800167403194774 542803 24 13254794646878801910 57724786 102 16342843482488162400 7226269 152 17704070689906728600 7495541 125 17968101957624136796 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.33 16.17 1.85 1.42 14.07 0.57 -0.22 -3.27 7.59 -1.55 0.02 -0.31 -0.28 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.858 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 11 0.28 15 0.14 16 -0.28 18 -0.29 19 -0.14 2 -0.57 20 -0.14 21 -0.06 22 0.54 23 0.14 24 -0.29 26 0.14 49 0.15 50 0.15 51 0.15 54 0.15 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 5 21 23 24 25 26 rings 5 3 4 8 9 12 rings 6 11 16 18 19 20 22 rings 6 3 4 5 6 7 10 rings 6 5 6 11 13 15 16 rings 26 6 6 0 0 0 0 0 1 3