46944151 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 17 9 8 7 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 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 18 14 6 28 7 9 23 7 11 7 8 22 12 13 10 11 14 15 24 16 25 17 26 19 20 27 18 29 18 30 21 31 21 32 33 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 6 3 7 8 22 3 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 -5.7447 1.9578 -2.1346 0.7397 0.0238 -1.5523 -0.2835 -2.6151 1.7648 3.0211 1.2994 -2.5888 -3.6091 3.0708 4.188 -3.5566 -4.5768 -4.5507 4.2875 5.4048 5.4546 -1.3594 0.7342 1.8088 -1.8195 -3.6446 4.1779 -1.4749 -3.5237 -5.3438 4.326 6.3138 6.402 2.4205 1.8533 -2.7331 -0.5537 -2.1124 -1.4114 -1.3864 -0.4402 -0.7621 -0.0554 -1.7281 0.8983 -0.8938 1.2439 -0.6751 1.7832 -0.0089 1.3295 1.9235 0.0045 1.3039 -1.1416 0.0946 -2.17 1.2638 -1.9279 -1.6889 -3.3148 2.8235 -0.3755 2.935 -0.4782 1.833 -1.0363 0.7539 1.0981 0.6311 -0.7794 1.0235 0.2724 0.5015 -0.2482 -0.1852 -1.1089 0.8933 -0.3655 0.3197 -0.6322 0.418 -0.8407 -0.449 0.3777 -0.5743 -0.0694 2.0707 1.4078 -1.9537 1.5683 -0.6965 -1.0248 1.5138 0.7315 -1.5182 0.771 -0.921 -0.024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC4F9700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.134 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18412262818111836601 11089746 13 18409442596962316910 11552529 35 13696449831366297449 12077114 3 18339366374016432754 12107183 9 17970052362777515042 12403259 415 18411144657498275315 12596602 18 14924238126396007909 12670546 177 17346880082553405839 12769317 202 18267009575556410629 13103583 49 12468641573818750493 13402501 40 18409728448036507373 13583140 156 18337679723306512322 13740256 8 9367343743127070350 14123255 352 18408605850800720549 14216079 64 10087629408970441901 14251751 18 10375875181756346768 14251764 38 18264210377433418461 14251764 75 17837779924451412409 14931854 50 18201154330932517597 15003188 100 18341324574176873581 15061688 2 18334293137335117259 15196674 1 18341614828034776640 15537594 2 12175632784509871501 17349148 13 15267073544792385646 17780758 139 11746927694359424711 1813 80 12463565188509812163 193927 3 12103552122318523917 200 152 16917073260667650019 20281475 54 8862935082955987531 20645477 56 18335430062523339675 21033648 144 17630326569965619064 21033648 29 18340761649908561304 21279426 13 18340495478375014806 21521239 73 17704066266005978807 221357 26 18059853974032506825 22289505 5 18343865490104089300 22393880 68 18202275914069374647 22950370 63 9007056885371019958 23402655 69 18131069303434648757 23557571 272 18263373632310954395 23559900 14 18270685247291936114 270888 7 18188768345483172453 2838139 119 18409722963157197812 2916195 48 18333732403732292901 3472631 163 18338513024692957757 351380 180 18342175574648720132 4028521 119 18411698777368272505 474 4 18411699842525358825 5104073 3 17821727217260689387 56616090 46 18260552199358256006 56633871 153 8934412152799787973 5924683 9 13335032641903537185 59682541 35 18041574577090544337 59755656 520 18113332012179197847 6328613 192 18260840336625951756 7970288 3 11023523819139018773 9981440 41 18335137609404804515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.93 12.81 2.56 1.04 1.2 0.05 0.02 -8.96 3.17 -1.34 -0.12 -0.52 0.15 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.095 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.3 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 83 89 24 72 65 85 68 29 30 62 37 56 69 79 88 63 86 59 10 78 55 36 87 18 70 75 8 84 64 43 9 41 50 12 54 57 80 6 17 42 31 82 52 74 71 15 49 40 67 58 77 4 28 66 34 76 51 5 73 13 19 48 11 81 23 53 14 60 61 16 2 44 39 20 35 27 38 26 7 32 21 22 25 45 3 33 47 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.05 11 0.08 12 -0.15 13 -0.15 14 0.19 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.19 20 -0.15 21 -0.15 23 0.27 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 4 0.03 5 -0.57 6 0.6 7 0.01 8 -0.14 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 7 cation 5 4 5 7 9 11 rings 6 10 14 15 19 20 21 rings 6 8 12 13 16 17 18 rings 21 1 0 1 0 0 0 0 1 2