788106 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 8 8 8 8 7 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 4 5 5 5 6 6 6 7 7 8 9 11 11 12 12 13 13 14 16 16 16 8 22 10 15 16 15 9 10 17 7 8 11 10 12 9 15 13 18 14 19 14 20 21 23 24 25 1 1 2 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 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 -0.6303 0.8003 -3.2819 -3.069 -0.806 1.1749 1.5493 -0.256 -1.1725 0.5005 2.1872 2.8973 3.5325 3.8863 -2.6072 -4.7053 -1.5496 1.944 3.1939 4.3045 4.9331 -1.5971 -4.9813 -5.1263 -5.1037 -2.3735 2.9048 0.6681 -1.3924 1.2595 -0.6844 0.6697 -1.0468 -0.0654 1.7158 -1.6519 1.0465 -1.2761 0.0696 -0.366 0.5225 1.9492 -2.711 2.0909 -2.037 0.3575 -2.4509 -0.3544 1.4135 0.4427 -0.0602 0.1694 -0.4189 0.6147 0.1552 -0.0263 0.0257 0.0163 0.1044 0.1226 -0.1179 -0.0126 -0.1563 -0.1037 0.1429 -0.4552 0.2207 -0.1604 0.0272 -0.2272 -0.1337 -0.0627 -1.0487 -0.9284 0.5608 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C068A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.3815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18343867701421383374 10608611 8 18336545035621697057 10967382 1 18411138000425774786 11132069 177 18413383250567262602 11401426 45 18342730819219718380 11471102 20 18411133632296166452 116883 192 18055076454222729724 12032990 46 18411145722877245266 12654215 9 18409163316233905116 13140716 1 18051975019736486032 13571099 22 18342457040919367197 14115302 16 18113910359173033678 14251717 144 18412822465187609783 14648413 74 18120655987669187296 14911166 2 18411420604862632134 14993402 34 18342741810099161686 15196674 1 18410293635540749958 15219456 202 18335703875051287467 15536298 74 18272088301268766112 15848700 24 18343295938332181932 16945 1 18340207513254229296 18186145 218 18341622498703844983 193761 8 17835240425825031890 200 152 17917706885984352079 20201158 50 18409730642574358682 20510252 161 18200873946977129520 20511035 2 17984981763381624708 20588541 1 18410295830522089942 20606313 2 18411979143895228807 20645477 70 18341892952768451511 21029758 11 18343861108636365936 21267235 1 18339370681794913942 221490 88 18192997234511995011 2334 1 18339928117047049128 23402539 116 18271796913513123118 23402655 69 18340757140862865461 23463225 33 18410014321233139622 23559900 14 18411419497626421166 25 1 18262230020085090007 2748010 2 18339642231175790332 3071541 158 18333734649494176580 335352 9 18410573950839250934 34934 24 18411974797889543514 4072396 5 18191286222182439250 5104073 3 18409449214847473067 528886 8 18411976957725330610 537710 114 18410016528756860548 53812653 166 18412821421468436832 63268167 104 18412269462167397593 69090 78 18341889701588861095 7364860 26 18197781218062494760 7832392 63 18341889753101951910 81228 2 18123483673983401360 8809292 202 18259990379107710955 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 300.81 6.79 2.21 0.64 4.16 0.54 0.01 -0.46 0.78 -0.6 -0.12 0.11 -0.02 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 656.046 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 0.54 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.71 16 0.28 17 0.37 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.45 3 -0.43 4 -0.57 5 -0.54 6 0.03 7 0.09 8 0.05 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 donor 6 5 6 7 8 9 10 rings 6 6 7 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 6