5280647 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 15 16 17 18 19 19 20 20 21 22 22 10 11 14 28 15 29 16 30 12 17 31 21 32 23 33 10 12 15 16 13 14 14 19 20 18 17 18 24 21 25 22 26 23 23 27 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 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 33 -0.2676 0.8914 -4.2764 -1.8136 -1.8752 -4.5686 4.793 6.0207 -2.2383 -1.6272 0.5327 -1.3952 1.9705 0.0691 -3.6299 -2.4051 -3.7948 -4.4057 2.7151 2.5876 4.076 3.9485 4.6928 -5.489 2.242 2.0206 4.4229 1.8192 -3.6402 -0.8499 -5.5042 5.7353 6.3184 0.7234 -2.7757 -1.9865 2.9485 -3.0168 2.7452 0.5374 0.7875 -0.6869 0.5634 -0.4081 -1.8921 -0.0955 -1.6703 -0.7892 1.7215 1.6235 0.3706 0.0766 0.0287 0.3729 0.3249 0.497 0.2915 -0.0183 -0.102 0.4207 -2.4951 -2.7177 2.8222 2.485 0.387 1.2128 0.1118 0.0907 -0.1624 0.0983 -0.0639 -0.0428 -2.0452 0.4352 -0.0248 0.0397 0.1084 -0.0151 0.1906 0.059 -0.0957 0.0344 -0.0365 -0.1016 -0.9765 1.4356 -0.8988 1.5134 0.3461 -0.1572 -1.9516 2.3541 2.4862 0.1427 -0.1571 0.142 -0.096 -1.8664 -0.385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050938700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.862 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18270376375097867506 10411042 1 17834392702535025347 10493431 412 18341337674449521113 10498660 4 18411699850783425645 10615611 76 17604169080645230636 10646746 165 18341888593634680000 10670039 82 18335146371327459556 10759866 29 18186802439776785058 12107183 9 17901934254566887962 12173636 292 18339356341062526357 12236239 1 17821723962308162642 12390115 104 18200605696268085185 12403259 415 17988919007194065800 12403814 3 17385999559998730573 12596602 18 17168147883426578504 12788726 201 17535201260616657634 12916748 109 18410296947345566186 13140716 1 18049442840495326251 14386348 63 17632582690679901770 14739800 52 18120085346305668696 14790565 3 18410584976406246257 15042514 8 18193557998206263107 15196674 1 18411134697506389883 16087824 20 18412259529574844255 16752209 62 18410008883541104202 16945 1 18411134770974462579 16988056 13 15523466075150278452 18186145 218 17775288252781872890 20510252 161 18343582936663163729 20645477 70 16486986081182281958 20715895 44 17536293857473609709 21033648 29 17560507482743814224 21065201 7 18343301504884454786 22122407 14 16081092567110616197 23175994 123 16988565731715080577 23366157 5 17970909947118656986 23402539 116 18340760524484457958 23557571 272 18201720699600103088 23559900 14 18273219677791693838 2916195 48 18201992274893617528 3268164 11 18271515472837836413 34934 24 18338508635188732553 469060 322 18265071252778696083 474 4 17603307037906605194 5104073 3 18337392634612016795 7064713 232 18335137548979784836 77492 1 17676762167369280002 7808743 9 18409448102910274712 9981440 41 18334014982157507387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.37 10.75 2.59 1.04 7.23 0.46 0.11 -4.31 0.7 -3.67 0 1.74 -0.15 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 958.576 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.16 10 0.08 11 0.05 12 0.47 13 0.03 14 0.09 15 0.08 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.53 8 -0.53 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 1 9 10 11 12 14 rings 6 13 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings 23 0 0 0 0 0 0 0 1 998