40457237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 11 11 13 14 14 15 15 16 16 9 12 12 12 13 17 10 9 10 18 19 12 20 11 13 14 15 16 21 17 22 17 23 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 9 1 8 12 20 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 2.3473 4.0177 5.2633 3.6651 -1.6608 -5.5664 0.2638 1.1962 2.5195 0.0622 -1.3408 3.7771 -2.1894 -1.799 -3.496 -3.1057 -3.9543 0.8783 1.3182 2.6637 -1.1524 -4.1595 -3.4495 -1.722 1.7334 -0.5345 1.3236 -2.6608 0.9918 -1.1077 0.4237 -0.37 -0.3085 -0.0221 0.484 -1.0226 1.2916 -0.7092 1.6049 0.6044 0.6669 1.3683 -0.8647 2.0822 -1.4881 2.6327 1.0807 -1.0805 0.1977 1.7761 0.1877 0.7837 -1.7503 -0.1278 -0.1105 -0.8391 -0.4264 0.1951 0.0478 -0.5261 0.422 -0.1521 0.3221 0.893 -0.6681 -1.0783 -0.8982 0.7924 -0.2364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269541500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.5689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 17846489335952080416 11265709 11 17907298011674725095 11405975 8 18411976984107005826 12107183 9 17540245454507012672 12119455 92 17632294566582205295 12236239 1 17095531694669126309 12251169 10 18333733515659395829 12500047 106 18410849962644155354 12507560 40 17823133432750692973 12596602 18 17168152264457127617 12633257 1 18041270041415997696 12670543 26 10375594742658129993 12892183 10 17676773067874828169 13533116 47 18264482902146540819 13675066 3 18272363201088350994 14252887 29 16081090346617408128 14289901 80 18187363242220139040 14341114 176 18334579010542702088 14341114 328 18259706726392761488 14445660 50 18261395580400072175 15295992 7 17774996925308414896 15309172 13 17489588982393578758 1813 80 15719680857435411110 19050596 39 18187363259552897840 19862831 5 13758354474871617886 20510252 161 18341897325498735401 20645477 56 18412545401216145525 212847 35 18202284706337207168 23402539 116 18412821400573712855 23503953 91 18261385685286052216 23557571 272 18199765789379680919 23559900 14 18341342102001530414 3545911 37 18410576158695059756 449060 50 18113620079529196756 474 4 17241335823042568636 5104073 3 18262235633428056936 633830 44 18335421322349035222 7097593 13 18187916253772387090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 355.2 10.75 2.09 1.23 0.26 0.8 -0.11 -3.76 -2.92 -0.28 -0.09 0.89 -0.17 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 673.614 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 36 33 85 43 84 77 25 81 13 29 14 68 52 62 15 51 21 60 44 65 61 76 11 18 49 54 28 3 58 26 59 63 74 69 82 37 6 45 42 38 40 50 73 23 20 17 66 31 24 46 80 2 39 22 30 75 72 48 53 27 86 8 71 55 7 10 83 9 78 67 32 64 34 4 35 19 79 12 57 56 41 5 70 47 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.29 10 0.42 11 0.09 12 0.87 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.18 2 -0.29 21 0.15 22 0.15 23 0.15 3 -0.29 4 -0.29 5 -0.18 6 -0.18 7 -0.57 8 0.06 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 7 acceptor 6 11 13 14 15 16 17 rings 17 1 1 0 0 0 0 0 1 2