4415448 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 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 12 13 13 13 15 15 15 9 12 14 11 10 14 20 6 11 21 14 28 8 11 12 9 16 13 15 17 18 19 22 23 24 25 26 27 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 4.4107 -4.3234 0.5593 -2.7009 -0.4531 -1.6818 1.9108 2.0303 3.3523 -3.7633 0.6333 3.1001 3.9136 -2.8566 -4.1309 1.214 -3.3829 -4.6358 3.2873 -1.7583 -0.3692 4.4969 3.1186 4.563 -4.5083 -3.261 -4.9064 -1.6816 0.1352 1.3601 2.3872 -0.8334 0.6484 1.2686 0.5673 -0.8306 -1.2095 -1.8205 1.2869 1.2296 -2.5722 0.5422 -2.1592 -1.5422 -2.7126 -1.4646 2.2924 -1.2022 -0.1837 -2.6749 -3.3251 -2.8066 -1.2844 -2.5359 -2.9311 2.2833 0.0289 0.289 -0.7472 0.3216 0.3758 0.3408 -0.0986 0.0096 0.0882 0.2988 -0.2009 -0.1022 0.2105 0.3187 -1.133 0.0227 0.8069 0.8535 -0.1722 0.2767 0.9491 1.1317 0.237 -0.6396 -1.6717 -1.6817 -1.1532 0.3501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00435FD800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.2173 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 32.02 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18342179981238102463 11159736 12 18411693287999498891 11769659 78 18412544318610067393 11806522 49 18338234972245888912 12346177 29 18412819175680536885 12555020 224 18338789002095393375 12596599 1 18058465217668768290 12916748 109 9294991484310154572 13167823 11 18411702088582439907 14576447 43 18338797926578719198 14965852 173 18411420618227796169 15196674 1 18410857650609325898 15242433 33 18336271158305008977 15477762 27 18262801890226765980 18186145 218 15647061485727384120 19141452 34 18339081493362738881 20281475 54 18410013213005171612 20291156 8 18411419513935904307 20621476 51 18059846290468299287 20645477 70 18335985259664970722 221490 88 18261965166099013067 22485316 2 18410293592622751584 22646028 28 18411699911055184759 23402539 116 18113334206885912952 23402655 69 18334581209128438980 23559900 14 18343014472093436888 2871803 45 18261105305072581067 4214541 1 18411420588062895761 4283 87 18335695009949404954 5104073 3 18413108359458847987 559249 180 18338513033156193907 58051976 100 18410295848018613381 633830 44 17095531681642059425 9709674 26 18335427901632576419 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 295.58 10.14 2.61 0.77 2.98 0.99 -0.1 4.33 0.08 0.59 -0.35 0.39 0.11 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 572.568 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 27 26 33 29 23 24 39 10 28 4 20 31 40 16 41 21 30 32 36 18 14 11 37 3 42 12 38 6 8 17 35 7 22 15 2 13 34 25 5 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 0.3 11 0.72 12 -0.11 13 0.18 14 0.5 16 0.15 19 0.15 2 -0.38 20 0.37 21 0.37 28 0.37 3 -0.57 4 -0.73 5 -0.43 6 -0.43 7 -0.09 8 -0.15 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 12 rings 15 0 0 0 0 0 0 0 1 6