8567 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 8 8 8 8 8 7 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 7 22 8 23 9 25 10 26 12 30 11 13 24 8 9 14 10 15 11 16 12 17 18 19 20 21 27 28 29 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 7 1 8 9 14 1 1 8 2 7 10 15 1 1 9 3 11 7 16 2 1 10 4 8 12 17 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 -0.3018 -0.9145 2.3933 -2.4238 -3.0957 3.4288 0.0918 -0.9314 1.5394 -2.3761 2.0536 -3.3986 3.9351 0.0744 -0.6501 1.597 -2.6918 1.428 2.013 -3.4197 -4.4025 0.3563 -1.1332 4.0205 2.3566 -2.0134 3.3381 3.9497 4.9608 -3.0677 2.3198 -0.0423 1.7714 0.2478 -2.0373 -0.8347 1.0188 -0.0167 0.7493 0.2704 -0.6129 -0.7318 -2.1018 1.0375 -1.012 0.8147 1.265 -1.4192 -0.6437 -0.7453 -0.4821 2.9512 0.8523 -0.0753 1.7353 1.0673 -2.9431 -2.1229 -2.25 -2.0033 -0.1965 -1.7145 0.2782 1.6007 0.1037 -0.1839 0.2367 -0.2883 -0.2307 0.1756 0.2587 -0.3608 0.321 1.3326 0.0688 -1.3234 -0.1622 -0.1354 1.3548 -1.4542 -0.0013 0.1412 -2.0272 0.1521 1.2493 1.9239 -0.0458 1.4156 -0.0308 1.0751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000217700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.0917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.923 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11769659 78 18342453802751669279 12006461 19 18412545392605527706 12897270 3 15357698586850065988 18186145 218 13551479176051814078 19422 9 18343026600822175866 20281407 28 18409730625742480290 20281475 54 18410297973847998602 20645477 70 18336537304844361127 20711983 138 18041284278963714369 20711985 344 17314498249655845821 20871998 22 18410569587458556384 20871999 31 14562824282522620491 22485316 2 18335699425428310426 23500284 214 10663809802196977550 3248919 1 17418383479987028669 528716 315 14273747243477900491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 233.21 6.3 2.03 0.97 2.46 0.07 -0.04 -4.48 0.63 0.81 0.11 -0.56 0.01 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 434.88 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 145.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 36 1 20 41 26 12 45 34 6 9 40 30 16 15 37 38 22 29 32 39 10 46 33 14 43 4 27 5 25 21 13 42 47 24 7 48 8 19 28 2 44 11 23 35 31 17 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.28 11 0.27 12 0.28 13 0.27 2 -0.68 22 0.4 23 0.4 24 0.36 25 0.4 26 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.9 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 13 4 4 0 0 0 0 0 1 1