1320 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 17 18 19 12 25 10 11 16 26 18 27 7 10 12 11 13 9 10 14 11 15 16 17 20 18 21 19 22 17 23 19 24 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 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 2.5573 -0.0146 -0.3146 4.8074 -4.93 1.1632 1.0774 -1.3781 -1.464 -0.0614 -0.2394 2.4173 2.2457 -2.5465 -2.7181 3.579 3.4933 -3.7942 -3.8799 2.2057 -2.4945 -2.8117 4.3958 -4.85 1.6935 4.6829 -4.6866 -2.3179 -2.3878 2.9479 -0.778 -1.3923 -0.3381 1.0557 -0.4945 0.8992 -1.1641 1.7254 -0.9605 1.8272 -1.2659 1.5216 -0.1879 1.203 -0.6417 0.7489 2.9131 -2.352 2.6042 1.8084 1.2385 -2.7561 -1.743 -2.334 -0.0006 0.0003 -0.0008 -0.0011 -0.0008 0.0005 0.0008 0.0005 0.0003 0.0009 0 -0.0001 0.0008 0.0005 -0.0003 -0.0005 0 0.0001 -0.0007 0.0011 0.0006 -0.0008 -0.0002 -0.0014 0.0001 -0.0013 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000052800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.2263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.643 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411693279757457563 10608611 8 18409726248949584341 10616163 171 18340488867897983215 10967382 1 18410575131918281670 11132069 177 18412257328921845944 11471102 20 18410008879319691140 11680986 33 18120376720379344441 11806522 49 18338233873003195607 12032990 46 18410577296703267557 12403259 226 18410849932832832136 13140716 1 18339359652260720025 13221675 6 18411135818582265038 13288520 33 18412266099629991342 13583140 156 14333119724737496623 13862211 1 18410569600064221130 14178342 30 18123459480801836416 14790565 3 18266189515622840724 15196674 1 18410855468723611493 15442244 35 18194965136791950074 15536298 74 18343020012506036456 16945 1 18122624946611505505 17492 89 18338797806241247507 17804303 29 18413110558492846980 193761 8 17834394523157027300 19591789 44 18410855485914212087 200 152 18202561787166319249 20028762 73 18058166305573813983 20510252 161 18344146977322416144 20905425 154 18196936578294086966 21029758 11 18341045298471091145 21267235 1 18410864269132803959 21421861 104 17825950316805504834 21501502 16 18339083678999893769 221490 88 18263369264054596091 2334 1 18410855490319682821 23402539 116 18343012294217677774 23463225 33 18409730651159012053 23559900 14 18196647402794500658 2748010 2 18410572894319617237 2871803 45 18335133207046897007 335352 9 18050285864801649245 34934 24 18411410717805718487 350125 39 18410578383245987193 474 4 17169276042924354732 5104073 3 18411418410092257009 537710 114 18337678610513973341 69090 78 18342736359770001151 7364860 26 18196934585202869385 8809292 202 18260834820901181506 9709674 26 18410580577969039686 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 361.66 7.67 2.48 0.59 1.25 0.34 0 -1.82 0 -0.26 0 0.01 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 823.769 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.53 10 0.4 11 0.4 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 27 0.45 3 -0.57 4 -0.53 5 -0.53 6 0.09 7 0.09 8 0.09 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 6 7 12 13 16 17 rings 6 6 7 8 9 10 11 rings 6 8 9 14 15 18 19 rings 19 0 0 0 0 0 0 0 1 96