10108362 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 8 8 8 8 8 8 8 8 7 7 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 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 33 18 34 17 18 19 35 20 36 19 20 11 13 27 12 14 28 12 21 22 23 24 15 17 25 16 18 26 19 29 30 20 31 32 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 9 17 15 25 2 1 14 10 18 16 26 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 4.0617 -4.0647 2.9197 -2.9178 6.296 -6.2928 5.5721 -5.5744 1.7497 -1.7537 0.6773 -0.678 3.0557 -3.055 4.1297 -4.1267 3.3111 -3.3111 5.3819 -5.3809 0.7549 0.7383 -0.7431 -0.7551 3.0219 -3.0259 1.6598 -1.6606 3.7575 4.4073 -3.7538 -4.4023 4.2339 -4.2373 7.1211 -7.1191 1.353 1.3572 2.2828 2.2819 -1.5667 -1.5693 -1.0991 -1.0962 -0.1541 -0.1568 -0.1627 -0.1661 -0.1489 -0.1493 -0.6688 -0.6715 1.2861 1.2869 -1.119 -1.1195 -1.0521 0.7195 0.7136 -1.0586 -0.7906 -0.7879 -0.9832 -0.9848 -1.5448 0.1082 -1.5492 0.1035 2.2804 2.2853 -1.8683 -1.8694 -1.587 1.5817 0.1382 -0.1431 1.124 -1.1271 -0.9819 0.9794 0.6376 -0.6295 -0.3448 0.3559 -0.0216 0.0231 0.9422 -0.942 -0.4546 0.4515 0.2247 -0.2267 -0.9836 -0.9939 1.008 0.9905 -0.9115 0.9154 1.2247 -1.2176 1.4881 1.6643 -1.4847 -1.667 -1.8564 1.8481 0.6874 -0.6918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009A3DCA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.6193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.438 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16877941616102377656 10912923 1 18411426115274264624 12166972 35 17603870026499109821 12236239 1 18410291410673714181 12616971 3 18337119989966798809 12916754 54 18411979174297960689 13073987 5 18272086106609446272 13533116 47 18335418006059243362 14251764 18 18409167723471477636 17834072 33 18260829319116679399 17844677 252 17918276454392849128 17857418 61 18410008836222656323 18222031 100 17167859777073045388 19433438 28 18059847363866380770 20612939 158 17821732749890521180 20645477 56 11095884848268122347 20645477 70 17748819718267812826 21150785 3 15647059286656850667 23402539 116 18336261254179009165 23532345 12 18343021065005243176 23557571 272 17274560783737785605 23559900 14 17895756321651878089 29717793 49 18409165510803886174 312423 11 18408892849137269181 4214541 1 18412825759459200169 465052 167 18334858312314024950 5104073 3 18342741827210784632 7495541 125 17917989516133296441 90127 26 16226046695253403812 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.67 16.52 1.85 1.14 0.01 0.89 0 -7.77 -0.01 0 0 0 0.01 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 695.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 6 10 8 3 5 7 4 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 10 -0.9 11 0.27 12 0.27 13 0.33 14 0.33 15 0.06 16 0.06 17 0.66 18 0.66 19 0.66 2 -0.65 20 0.66 27 0.36 28 0.36 3 -0.57 33 0.5 34 0.5 35 0.5 36 0.5 4 -0.57 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 1 3 17 anion 3 2 4 18 anion 3 5 7 19 anion 3 6 8 20 anion 20 2 2 0 0 0 0 0 1 1