20240 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 5 9 9 14 28 5 6 7 15 16 17 18 19 20 21 22 23 9 10 11 12 24 13 25 14 26 14 27 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 27 28 -1.4043 -0.6909 4.699 -3.6874 -2.7593 -3.5267 -5.1406 0.9005 -0.4679 1.9433 1.0875 3.2291 2.3734 3.4442 -3.4131 -2.9053 -2.9839 -4.1976 -3.7587 -2.5039 -5.8073 -5.2722 -5.4622 1.788 0.2733 4.0549 2.5354 5.3156 -0.1127 -2.1968 1.0846 0.6156 -0.5369 1.8082 0.1463 -0.4808 -1.0458 -1.3219 0.8672 -0.7918 1.3971 0.5677 0.9561 -1.3791 -0.8733 2.6244 1.5292 2.1979 0.9576 -0.682 -0.1957 -2.3812 1.5314 -1.4486 2.4563 0.3706 0.112 -0.5568 0.2125 0.4354 0.042 -0.5098 0.4552 -0.1007 -0.2147 0.2299 -0.3292 0.3366 -0.2227 0.1103 1.442 0.7295 -0.9779 -0.2212 -1.5433 -0.4852 0.7662 1.1594 -0.5345 0.4116 -0.6029 0.597 -0.4033 0.4494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004F1000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.4632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18334582351404922201 10465860 228 18128545855598036923 10608611 8 18335420102467689469 10980938 120 18335420153775084394 11471102 20 18409727344297769382 11543360 7 14620501363495575545 12251169 10 18113902680072142951 12500047 106 18129937992111820610 13081056 2 18411703162424445181 13705890 14 10952045654532010474 13922767 16 18411978027151029753 14178342 30 18121480604679843570 14252887 29 12901544616037324192 14325111 11 18411138034880367775 14897335 6 18341893017182151270 15188451 53 15864364609656539345 15196674 1 18337108965044193005 15775835 57 18413390951322188009 17802600 8 18408601461856061229 18186145 218 18202008689820454263 18522853 276 18410013226159241849 20233049 118 18201999936840960480 20645477 56 18271809076665059984 20645477 70 17632306627161920958 21119208 17 13110964219245048001 212847 35 18273494559281611168 21524375 3 18413109476567270303 21652331 79 18408886230983004125 21713013 43 12031780345364027313 22485316 2 8430305827827788955 22854114 59 18407762525856879009 23402539 116 17846775230355134693 23402655 69 18273210872560364069 293599 30 18339364166946678468 351380 180 18187364324942365569 3545911 37 18412830191617445395 4047638 21 18272938227999269746 42 15 17967254178493130867 4921388 177 15123497147600328285 5104073 3 18408885126727737795 6430166 295 18410290311331021404 69090 78 18412542128577867903 7832392 63 18341327911508341380 83771 10 8646768893859440075 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.51 9.08 1.73 0.7 5.05 0.12 0 -3.32 1.5 -0.14 -0.27 0.15 0 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 553.207 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 15 8 5 6 14 11 13 4 9 2 17 7 3 10 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 2 -0.57 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.53 5 0.28 8 0.09 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 2 acceptor 1 3 donor 3 4 6 7 hydrophobe 6 8 10 11 12 13 14 rings 14 0 0 0 0 0 0 0 1 3