7070 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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 16 13 14 11 23 24 12 25 26 6 7 9 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 -3.6674 3.6675 -4.9223 4.9223 -0.7229 0.7229 -1.4327 1.4327 -1.4069 1.407 -3.5108 3.5107 -2.8266 2.8266 -2.8009 2.8008 -0.9288 0.9288 -0.8967 0.8966 -3.3213 3.3212 -5.4527 -5.4006 5.4007 5.4528 2.3055 2.3056 -0.3601 -0.3601 -0.3226 -0.3226 0.8431 0.8432 -1.49 -1.49 -0.3258 -0.3259 0.8415 0.8415 -1.4916 -1.4916 1.759 1.7592 -2.4129 -2.4128 -2.4068 -2.4067 0.4773 -1.2144 -1.2146 0.4772 -0.5757 0.5757 0.1865 -0.1865 0.0273 -0.0274 -0.2606 0.2605 0.3663 -0.3663 0.1295 -0.1295 -0.2095 0.2095 0.4174 -0.4174 -0.5598 0.5598 0.6282 -0.6281 0.689 -0.689 -0.0143 0.4394 -0.439 0.0146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B9E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.7723 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410853261105237541 10646746 165 18334856108525855308 1100329 8 14519746932637191232 11132069 177 18261107534260665545 11471102 20 18272089418076281602 11615757 297 17703795837690434290 12236239 1 15719112465468105998 12403259 415 18410572889935277861 12500047 106 18334573508135837959 12507560 40 18411134762184074356 13081056 2 18411701006139937441 14415576 193 18411140259858147524 14866123 147 16685422340191050298 15196674 1 18410573985151788929 15219456 202 18411981368635501512 15375358 24 18410289220245791435 15442244 35 18195810656970397570 15536298 74 18341614853841412668 17802600 8 18410854364911572772 18175812 5 18410294752379959694 18186145 218 18272376317195818977 200 152 17775564234722336367 20279233 1 18410580586516561858 20510252 161 18411419493104724345 20528008 55 18410011061284552595 20645477 56 18261957349844375973 20645477 70 17917716786052969742 21065198 57 18409729556126993890 21267235 1 18410584980268092679 221490 88 18339651126274905186 22854114 59 18343021133223332624 23402539 116 18408878556145335463 23402655 69 18272366413027829245 23557571 272 18335427845855868037 23559900 14 18268989787529413358 2748010 2 18410859862490823846 3545911 37 18410858762963306676 4028521 119 18260540100846547837 4214541 1 18410012109108821281 474 4 16010175270015621556 495365 180 17916284109263822392 5104073 3 18408604738393525281 5281201 14 18343026553588176356 69090 78 18341891909497541223 7364860 26 18343585157446033440 77779 3 18410576184174726190 8809292 202 18334300906546061554 9709674 26 18412268315501391383 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.05 8.99 2.14 0.72 0 0.87 0 1.86 0 0 0 0 0.05 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 684.798 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.18 10 -0.15 11 0.1 12 0.1 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.4 24 0.4 25 0.4 26 0.4 3 -0.9 4 -0.9 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings 16 0 0 0 0 0 0 0 1 1