148184 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 7 7 7 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 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 10 8 9 10 14 17 15 18 6 7 19 20 8 21 22 9 23 24 25 26 27 28 11 12 13 14 29 16 30 15 16 31 18 32 33 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 -1.6028 -2.4425 2.706 3.8849 -4.1809 -4.4998 -2.6766 -3.8835 -2.0937 -1.4329 -0.0412 0.6925 0.5423 2.0142 2.6111 1.8643 3.9788 4.5598 -4.6994 -4.5564 -4.1034 -5.5848 -2.481 -2.1792 -4.0432 -4.3381 -2.5243 -1.0254 0.2266 -0.0141 2.3135 4.5128 5.5831 2.094 0.4601 -1.2317 0.1419 -1.8085 -0.7336 -1.8957 0.6074 -0.5298 1.2055 0.9284 -0.0249 1.6152 -0.3066 0.3889 1.3406 -1.4642 -0.7871 -1.5741 -2.7794 -1.0482 -0.6288 -2.6066 -2.2815 1.3442 0.9964 -0.1758 -0.6498 -0.5619 2.3629 1.8858 -2.2136 -0.9663 -1.3675 0.079 -1.206 0.9019 0.4858 -0.5538 0.7442 -0.1649 1.0986 -0.534 -0.1568 -0.8554 0.8941 -0.518 0.5494 1.2398 -0.8377 0.2012 1.4235 0.1442 -1.5273 -0.6627 1.5545 -0.1544 -0.9587 0.7532 2.0439 1.2755 -1.6804 1.4521 2.0676 -1.4081 0.5058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000242D800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.1863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 17530969115743134701 11046707 91 18334297569498552843 11471102 22 17775286075233538008 11543360 7 17822585940743331292 11578080 2 16010405024632527380 11796584 16 18115301172890001554 12032990 46 18201721713307161500 12236239 1 16081367427615883861 12251169 10 17418373622836500990 12363563 72 18262246611322357651 12633257 1 17560250231356584043 13544592 145 18410007733022391405 13544653 18 18272656757090699043 14115302 16 17749113309199312599 14252887 29 17203614757405977822 14386348 63 18413388726397389778 15375462 478 16486978379704747569 15422964 175 18059299768721761628 15653759 3 18411417284995499304 16752209 62 17313369107591740685 17357779 13 18409719686455574439 17804303 29 18408888447159371897 17834072 14 18341612637633019771 17834074 16 18412544314288908131 18186145 218 12685095895101528336 18785283 64 18128243692191746984 19141452 34 18342741849497932087 19862831 5 15791731914311171677 200 152 17417805150108953383 20281475 54 18410866472651291997 20374829 77 18333447651526905779 20645476 183 15574714720590105811 20645477 70 18272925059397425215 20871999 31 17967817119571988997 21079973 296 18409448089766507086 231179 274 7781514819824887660 23402539 116 17748820791619045525 23557571 272 18260822687972498300 23559900 14 18334572460306430908 26918003 58 18131067099958105552 2871803 45 18333729108949428258 31174 14 18059570351440221072 3286 77 18059857302621299961 474 4 15624788739224278666 5104073 3 17845651418446054738 59755656 215 18261101938851949263 602551 16 18187642496730406146 77492 1 16008743580895086157 8809292 202 18410015411870009331 9709674 26 18265613376277774147 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 349.62 8.93 1.91 1.19 0.5 0.02 -0.01 4.7 0.12 0.62 -0.03 -0.17 -0.13 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 759.275 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 8 5 9 3 2 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.54 11 0.09 12 -0.15 13 -0.15 14 0.31 15 0.31 16 -0.15 17 0.16 18 0.16 2 -0.66 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 11 12 13 14 15 16 rings 6 2 5 6 7 8 9 rings 6 3 4 14 15 17 18 rings 18 0 0 0 0 0 0 0 1 1