71029 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 9 9 10 11 11 12 12 13 14 14 15 15 16 7 9 17 6 10 18 7 13 8 10 8 13 7 8 11 12 19 14 20 15 21 22 16 23 16 24 25 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 2 1 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 0.5788 -2.3227 -0.4743 -4.1124 -2.9005 -1.8368 -0.572 -2.9669 1.9591 -3.6902 2.8628 2.415 -1.6281 4.2262 3.7782 4.6838 0.3855 -1.7773 -4.3148 2.5188 1.7451 -1.5132 4.9313 4.136 5.7454 0.7091 1.7282 -1.4277 0.4106 -1.6812 0.4613 -0.0896 -0.3385 0.4118 1.6471 1.3551 -0.8241 -2.131 1.0615 -1.1178 -0.1749 1.7067 2.573 2.5225 2.3217 -1.5701 -3.2014 1.7956 -2.0776 -0.4029 -0.0906 -0.2063 0.1805 -0.0345 0.2221 -0.05 0.0137 0.0543 -0.0599 -0.1907 0.4267 -0.5152 0.2731 0.4579 -0.4839 0.0026 -0.0778 -0.3141 -0.2975 0.7854 -0.9303 0.4064 0.8366 -0.8451 0.0254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001157500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.2283 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.84 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18334009497547229077 10608611 8 18341047505852133760 10646746 165 18409729564991040136 10922523 26 18412548716809617926 11132069 177 18334012795913235813 12500047 106 18410852166130994830 13296908 3 18413109485151728750 13544592 145 18268720419959781710 13675066 3 18259711098532039402 14004511 7 18342181046199724001 14866123 147 16903852449915275218 15042514 8 18191312770172341979 15196674 1 18411138047897216386 15219456 202 18343303686558639766 15375358 24 18344145886774931222 15536298 74 18413388713860692994 17804303 29 18410017653811308788 17834074 16 18411420618027180066 18186145 218 18271531896587203432 200 152 17275100630644915869 20279233 1 18343588442879867118 20510252 161 18341615936315486073 20645477 56 18408605863859858025 20645477 70 17632018555241836326 21065198 57 18411981377726537602 21065199 12 18339923813679618850 21267235 1 18409176527405744418 23402539 116 18341041978593032669 23402655 69 18202563960615222820 23559900 14 18342738486522429194 26918003 58 18272647940034497984 3004659 81 18189062993689212334 351380 180 18343297054802184685 3545911 37 18413110567446680976 4028521 119 18335412440151081565 4214541 1 18410856559919507336 495365 180 17631997698822351456 5104073 3 18411418427709885114 573450 72 18187351143481882802 6430166 295 18335136453778487076 69090 78 18343298171615098431 7364860 26 18194399996463847162 77779 3 18410576201766110468 8809292 202 18410015446382702522 93112 12 18410857668015762524 9709674 26 18341336668815308982 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 304.37 8.98 1.88 0.66 3.76 0.34 0 -1.59 0 -1.05 -0.09 0.19 0.01 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 676.164 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 6 5 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.6 10 0.04 11 -0.15 12 -0.15 13 0.47 14 -0.15 15 -0.15 16 -0.15 17 0.4 18 0.27 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.62 4 -0.57 5 -0.57 6 -0.15 7 0.41 8 0.48 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 donor 1 2 donor 3 1 3 7 cation 3 2 4 10 cation 3 3 5 13 cation 5 2 4 6 8 10 rings 6 3 5 6 7 8 13 rings 6 9 11 12 14 15 16 rings 16 0 0 0 0 0 0 0 1 8