46230862 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 16 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 10 4 5 10 8 10 29 6 17 18 7 19 20 8 21 22 9 23 24 25 26 11 27 28 12 13 14 30 15 31 16 32 16 33 34 2 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 2 1 1 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 -2.6168 -2.3486 -4.0992 -2.7298 -1.146 -4.2095 0.1411 -4.5423 1.4281 -3.0101 2.689 3.3147 3.2298 4.4813 4.3962 5.022 -2.1249 -2.4881 -1.1631 -1.1673 -4.4554 -4.7969 0.1279 0.1649 -4.0455 -5.6207 1.4627 1.4033 -4.5766 2.9018 2.7502 4.9683 4.817 5.9301 2.5989 -0.1263 0.6968 -1.5005 -0.0165 -1.6236 -0.099 -0.6308 0.037 0.976 -0.0093 -1.2306 1.1693 -1.2733 1.1267 -0.0946 -1.8032 -2.1655 0.9278 -0.8082 -2.6424 -1.4017 0.6774 -1.054 -0.8898 -0.5888 -0.7563 0.9786 1.4847 -2.1558 2.1266 -2.2243 2.0444 -0.1277 0.1501 0.4935 -0.881 0.1487 1.3215 -0.164 0.5031 -1.2534 1.3274 -0.0736 0.5017 0.2517 -0.0121 -0.5121 -0.7757 -1.0257 -0.7139 0.985 1.8744 2.0797 -0.4804 0.7356 -0.2728 -0.0379 -2.1946 -1.4333 2.0854 1.8914 -1.3079 0.6449 0.1741 -0.7072 -1.1761 -1.6205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02C16D4E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.0574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17313097553435647956 11089746 13 16732977648563806948 11543360 7 18410294726646884314 12251169 10 9943805599121005659 12363563 72 16272210794925877242 12670546 177 18410012130609875814 12707595 3 16917064473422902050 13167823 11 18412826876098164126 14123260 362 16877667850581134169 1420 369 15052014576014502694 14252887 29 13758358856476893922 15188451 53 12679170609986603445 15375358 24 12396293747070272451 17834072 33 18334295387729006622 17870717 6 18202289082597444279 1813 80 14836128779473594512 18186145 218 17022908938906691896 193927 3 15985110733844155870 1986462 14 18131071510984587481 200 152 17846781805934162666 20300324 65 18408886239414605201 20325693 3 18412827971731211547 20432913 95 14189579636935234622 20645477 56 8862950489246102547 20645477 70 17131836482360692510 20671657 53 17203607103204583560 20693207 138 17703779362369914769 20871999 31 18412829079226216665 22094290 60 18413670218785987465 221357 26 18413106169194565009 22646028 1 16558752316906688930 23402655 69 18261399923308321108 235170 7 18060149729896699004 23557571 272 18271814509999396389 23559900 14 18343010120927523704 23596394 208 18272085019998148290 27216 239 13118004388118891169 312423 11 16200158732816428464 351380 3 15913333502486707518 4028521 119 17603580811891026477 42 15 11527954460493292482 4214541 1 18411420574840273184 5281201 14 18408892836663525212 59027123 10 18336833004784131640 633830 44 17458353992016298442 93112 12 18409167705716647698 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.16 11.85 1.91 1.15 3.78 0.77 0.05 -1.71 -4.91 -1.51 -0.11 -0.03 -0.03 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 649.084 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.6 Conformer RMSD 7 2010.07.01 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 25 38 43 15 18 39 35 30 41 24 11 44 49 12 48 16 20 29 31 27 2 5 46 42 34 19 33 21 23 37 28 36 40 9 26 4 13 45 47 7 14 32 22 3 10 8 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.38 10 0.5 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.66 29 0.37 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.3 5 0.3 8 0.3 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 donor 6 11 12 13 14 15 16 rings 6 2 3 4 6 8 10 rings 16 0 0 0 0 0 0 0 1 2