5507642 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 17 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 15 9 10 11 7 9 10 10 11 26 12 13 9 11 14 15 27 16 28 17 29 18 18 30 20 31 32 20 21 22 33 23 34 24 35 25 36 25 37 38 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 9 11 14 29 17 2 1 17 14 31 20 33 19 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 -5.6733 -1.4719 -2.991 1.497 -2.3279 -0.7804 -3.698 0.0775 -1.3024 -2.1129 0.3623 -3.9845 -4.7052 1.1149 -5.3037 -6.0242 2.4912 -6.3235 4.9417 3.5202 5.2867 5.9067 6.6327 7.2526 7.6155 -0.6284 -3.2376 -4.5263 0.9505 -6.8162 2.8254 -7.3554 3.325 4.5664 5.6396 6.9167 8.0182 8.6636 3.2256 1.5647 -2.8012 -2.0759 -0.5783 -2.3837 -0.1056 -0.1669 0.3796 -1.9706 -1.6106 1.1805 -0.9473 0.6832 1.6337 -0.4941 0.2552 0.7962 0.7382 1.1172 -0.5028 1.6298 -0.862 1.2706 0.0247 -3.3836 1.8333 -1.9241 1.7551 -1.1381 -0.756 1.1372 2.1864 -1.2162 2.6033 -1.8288 1.9608 -0.2542 -0.8795 0.5281 -0.3693 -0.0332 0.0653 -0.066 0.0822 0.1276 0.2416 -0.1172 0.0077 -0.355 0.5343 0.1482 -0.3397 0.5496 0.062 0.1126 0.0075 0.0838 -0.5033 0.448 -0.5753 0.3758 -0.1359 -0.1686 -0.7946 0.9692 0.2293 0.9208 0.0766 0.1343 0.1434 -0.8903 0.8503 -0.9808 0.7178 -0.1937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00540A3A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.3381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261393394773525656 100830 39 18410293601260496697 10165383 225 18343023273304157777 10411042 1 17905327687175483899 11315181 36 17275388737056497592 11524674 6 17346598590370719087 11578080 2 17024572409826627959 11719270 70 18060137618664138438 12236239 1 17967813868904140512 12293681 160 17988358179070637497 12838862 33 18339062848545956953 13533116 47 17346321462918892878 14251752 14 18410009931839931776 14856354 85 16298394577889080331 14933364 13 18408887343358395800 15021287 119 17530970215133911309 15183329 4 18201443562788092970 15849732 13 18259705609748692148 15927050 60 18408601478514659330 17780758 139 11602821268839895989 18608769 82 18339927121232191907 19611394 137 17823995617956118171 20281389 69 18408040723568119856 20621476 66 18408888446932771924 21033648 144 18042679504397663605 21236236 1 18270679887003646999 21267235 1 18337396045259115275 21279426 13 18342181020820369006 21756936 100 18412537722168100535 21859007 373 18335135337456645676 23402539 116 18343298210533366388 23559900 14 18130782412847316576 2838139 119 18413102879128128461 3004659 81 18409451397824897688 335352 9 18412826914557476748 350125 39 18410010996801936520 3545911 37 18412546517944546266 4073 2 18115592681627513218 5104073 3 18115313255196871473 59755656 215 18341052930659462526 59755656 520 17385441054883222018 6669772 16 17988932136698801695 7226269 152 18202284701641274569 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.79 20.53 2.55 0.73 21.16 0.1 0.02 -9.01 0.63 -3.27 0.44 -0.1 -0.12 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1060.954 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 264.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 3 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.18 10 0.69 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.03 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 19 21 22 23 24 25 rings 6 5 6 8 9 10 11 rings 6 7 12 13 15 16 18 rings 25 0 0 0 2 2 0 0 1 3