6781 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 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 2 2 3 4 5 5 5 6 6 7 7 8 8 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 13 10 14 9 10 6 7 9 8 10 11 17 12 18 12 19 20 15 21 22 16 23 24 25 26 27 28 29 30 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 -2.0629 2.3748 -2.0404 0.7292 -0.7835 0.5996 -1.3368 1.4291 -1.6764 1.2078 -0.507 0.8759 -2.9459 3.0686 -3.2582 4.3261 -2.413 2.5111 -0.9377 1.5217 -2.4628 -3.8708 3.3306 2.421 -2.3393 -3.9321 -3.7243 4.8824 4.0795 4.9741 -0.8513 -0.6827 -0.3295 -1.2814 0.9749 0.7967 2.2091 1.8527 -0.1087 -0.4802 3.265 3.0869 -1.9491 -1.9081 -2.6445 -1.9498 2.3604 1.7524 4.2261 3.9103 -2.6516 -1.5746 -1.9604 -2.7536 -3.0072 -3.491 -1.948 -2.8752 -1.8791 -1.0984 -0.4923 -0.1692 1.7496 1.325 0.1993 0.1632 -0.142 -0.2143 0.5886 0.5135 -0.5194 -0.5555 -0.2376 0.0892 -1.5456 -0.7525 -0.1177 -0.2391 -0.7843 -0.8462 0.4506 0.2145 1.1517 -0.1678 -2.0179 -1.3874 -2.2504 -0.5792 -1.817 -0.5193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A7D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.1416 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.224 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17774141539980979249 116883 192 18339341033994210357 12553582 1 18335702723684184426 13083527 12 18121751045711055768 13931106 250 18051671283770479470 14817 1 14088896566963839617 15669948 3 17901386697723474834 16945 1 17975427019936706321 17539 30 18267570326032447959 20602899 9 17482257224263995755 20645476 183 16809566140492794600 20645477 70 17976240659243153623 20671657 53 18339068389133013743 20871998 184 18050015384788267681 21421566 26 18270131106205104622 21524375 3 17179960731481407912 23114952 82 17970898093213778269 23419403 2 16962037870316775948 23530152 11 16968855048535184373 23557571 272 18127394680288692546 23559900 14 17836080071359215202 23598291 2 18270688674733327947 23728640 28 17616517468014053026 25 1 17612866415547837541 257057 1 18410846672699005252 2748010 2 18334572430315714224 3060560 45 17327159452820356253 3071541 250 18336551628412288199 53812653 217 18047748204728246667 6338986 31 18410845581745741471 6992083 37 18200331926119513387 81228 2 18264757779757780465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 305.8 5.17 4 1.13 2.71 2.09 0.15 -6.72 -1.57 -0.39 -1.56 -0.59 -0.5 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 628.331 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 6 9 18 28 4 23 11 25 5 13 14 17 3 12 19 10 22 21 27 24 26 20 8 15 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 10 0.63 11 -0.15 12 -0.15 13 0.28 14 0.28 17 0.15 18 0.15 19 0.15 2 -0.43 20 0.15 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 0.63 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 3 1 3 acceptor 1 4 acceptor 6 5 6 7 8 11 12 rings 16 0 0 0 0 0 0 0 1 1