54716015 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 9 8 8 7 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 2 2 3 4 4 4 5 5 6 6 7 7 7 10 10 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 16 9 31 8 5 8 10 6 11 9 12 8 9 13 16 17 14 21 15 22 23 24 25 15 26 28 18 19 27 20 29 20 30 32 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 31 32 2.032 -3.9278 0.5755 0.2004 -0.7387 -2.1124 -1.6789 -0.2022 -2.5591 1.6003 -0.3484 -3.0492 -2.0367 -1.2878 -2.6391 2.482 2.0802 3.8438 3.4421 4.324 0.6943 -4.1185 -1.5047 -3.0988 -1.7553 -0.9591 1.4114 -3.3749 4.5301 3.8165 -4.1397 5.3844 -1.2343 -1.0474 -2.5697 -0.2774 0.8012 0.511 -1.8992 -1.6167 -0.8835 0.019 2.134 1.559 -3.3601 3.1607 2.8753 -0.4779 0.8048 -0.1891 1.0936 0.5967 2.4119 1.3673 -3.9216 -3.5625 -3.7685 4.1805 1.1875 3.6692 -0.5763 1.7023 -1.9744 0.8208 -1.8039 0.228 0.2608 0.0802 -0.0407 0.0214 0.1855 0.1597 0.157 0.1672 -0.2846 -0.083 0.2589 -0.3918 -0.279 -0.7925 1.215 -0.7045 1.303 0.3433 -0.4104 -0.0274 -0.5175 0.1051 1.2352 -0.5694 1.9819 -0.3623 -1.4518 2.1209 0.4145 0.4123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E66F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.4044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17833290635148143692 10319926 262 18268123471715100464 10411042 1 17904765827135992403 10498660 4 18335417924576651981 10608611 8 18343298176231903504 10967382 1 17832986044820443241 1100329 8 18191588773286468227 11132069 177 18342173426948742576 11725454 13 17271119286604191712 12173636 292 18265049137533652805 12236239 1 17240759614529924082 12403259 226 18272086166765199522 12553582 1 18120949561669107855 12716301 132 18339062822902462032 12730499 353 17833273022083621237 13140716 1 18048321330044800355 14614273 12 18042113285214474477 14790565 3 18336842939439847189 15042514 8 18335422412912454411 15219456 202 18131632283658569392 16752209 62 18261104180054594785 16945 1 18408040736510777627 17357779 13 18198887288231510341 18186145 218 18129952161166654232 19049666 15 18200317606761871134 19591789 44 18122348982325794531 20510252 161 18413388726518871873 20905425 154 18339925896311944143 21524375 3 18123746452882719103 22182313 1 18337963285921522159 22802520 49 18200882751142822550 2334 1 17688311604937349571 23402539 116 18341038731028304343 23526113 38 17773036358811177326 23557571 272 18341902908871648780 23559900 14 18270684165502860118 238 59 16818240093499037221 2748010 2 18265059033443945663 350125 39 18048037372117965395 3524813 1 18130219449628977280 43471831 8 18261106327369860371 458136 41 17834690296465417169 6442390 28 18267877081672277657 7097593 13 17970883610953327962 7364860 26 17545877131610437871 77492 1 17240479234701282618 81228 2 18337401516683154769 84936 182 17692804891805430280 90316 7 18191851521546236096 9709674 26 18343304756111206206 9925002 15 16261218169776894622 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 387.6 6.38 3.43 0.97 4.13 0.19 0.08 -0.83 -0.33 -3.61 0.1 0.88 0.01 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 859.744 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.12 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.15 4 -0.29 5 0.12 6 0.03 7 -0.12 8 0.62 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 donor 1 3 acceptor 6 10 16 17 18 19 20 rings 6 4 5 6 7 8 9 rings 6 5 6 11 12 14 15 rings 20 0 0 0 0 0 0 0 1 3