68552135 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 8 8 8 8 8 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 3 3 4 4 5 6 6 7 7 7 8 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 16 6 8 13 16 9 27 17 31 17 10 11 9 12 14 13 18 19 10 20 12 21 22 23 24 15 25 17 26 28 29 30 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 14 7 25 15 26 17 2 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 -2.8048 -5.5828 1.1745 5.718 5.6349 -1.4514 1.3226 -3.4619 0.5749 -0.8121 -0.7037 0.6832 -4.868 2.7719 3.6277 -6.9046 5.0815 -2.9468 -3.5024 -1.403 -1.1594 1.2301 -5.3795 -4.8267 3.1675 3.2922 0.4944 -7.4066 -7.4641 -6.8864 6.6915 -0.039 0.283 -2.6433 1.5581 -0.4654 -0.1081 -0.2495 1.0538 -1.4186 -1.3479 1.061 0.9903 0.6318 -0.2969 0.6527 -0.143 0.481 1.3596 1.8924 -2.2539 2.0467 1.9218 1.4532 -0.2414 -1.1851 1.5476 -3.3303 -0.3929 0.6584 -1.0348 1.494 -0.289 -0.448 -0.0561 -0.5205 0.5297 -0.1619 0.0995 0.3512 -0.0419 -0.1726 -0.0204 0.1105 0.7315 0.2378 -0.1973 -0.1487 -0.004 1.2703 -0.3533 -0.2831 -0.0308 0.2314 1.2452 1.393 0.7256 -0.7103 -0.1625 -1.0872 0.3437 0.4852 -0.4173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041605C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.8693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 16515694380569253152 12236239 1 17989208118823023345 13533116 47 17846218805195786950 13862211 1 18411416193878458443 14251718 22 17846780711160620205 14251764 18 18409725167350776098 15048467 5 18409167722675405836 17834072 33 17918270961303711461 17834076 25 18131632283268302729 18222031 100 11169913866723016418 187816 3 17346601880420811440 200 152 7853573504642070977 20281389 69 18408037416411815808 20645477 70 18129946658928848855 21054139 6 18342449392152858407 21236236 1 18338517564146672843 22224240 67 18335136518503631691 23402539 116 18130500911578257180 23402655 69 18271801269137358405 23536379 177 15267347305485508561 23559900 14 18201719592305545216 293599 30 18412828001495464652 335352 9 18411140243268940374 3472631 163 18263657328234144308 34797466 226 15769776892203941400 3545911 37 18413107269286220595 366044 4 18411419518447136514 4072396 5 18335130973758959290 42630746 31 18341333301756069238 42788 4 18408603656141107897 4340502 62 16805604763269622266 474229 33 18409731759566510083 5104073 3 18261949769527428872 59682541 35 18337116773959077387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 14.12 1.57 0.68 7.58 0.81 0.03 -4.01 -0.21 -0.88 -0.04 0.1 -0.05 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 656.917 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 20 4 13 23 9 10 29 17 8 26 24 6 21 22 3 16 18 30 14 12 19 5 27 2 15 11 28 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.28 14 -0.18 15 -0.14 16 0.28 17 0.71 2 -0.56 20 0.15 21 0.15 22 0.15 25 0.15 26 0.15 27 0.45 3 -0.53 31 0.5 4 -0.65 5 -0.57 6 0.08 7 0.03 8 0.28 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 17 anion 6 6 7 9 10 11 12 rings 17 0 0 0 1 1 0 0 1 6