1134 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 7 7 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 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 17 17 17 9 11 8 26 12 28 14 16 9 13 14 14 16 27 10 11 18 10 19 20 21 12 22 23 24 15 25 16 17 29 30 31 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 8 2 10 11 18 3 1 9 1 6 10 19 3 1 11 1 8 12 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 1.5074 3.486 3.5762 -1.4334 -4.4834 -0.6188 -2.9436 2.828 0.7639 1.3931 2.6494 3.8544 -0.9361 -1.6412 -2.1834 -3.3157 -2.503 3.3657 0.8743 1.2869 0.9505 2.4112 4.0659 4.7464 -0.1067 4.3739 -3.6966 2.779 -3.1073 -1.5988 -3.0631 0.3266 -0.8484 2.1673 -2.5644 0.6563 -0.495 -0.9488 -0.9213 -0.84 -1.3641 0.445 0.8955 0.7777 -1.4201 1.2255 0.3078 2.6002 -1.6157 -1.5769 -2.4479 -0.9126 1.2095 0.2079 0.98 1.436 -0.485 -1.5981 2.0788 3.1397 3.19 2.5488 -0.8008 1.9535 -1.3011 -0.9672 0.2469 -0.2571 -0.3593 0.7062 -0.4134 0.8645 0.064 -0.7425 0.1998 -0.5583 0.3891 0.0938 0.882 0.0496 -1.2178 0.9756 1.762 0.8148 -1.5679 -0.1152 0.4345 1.7962 -0.5695 -1.851 0.1455 1.0659 1.8214 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000046E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5057 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18272089422118411701 11132069 177 17989480806243866419 11640471 11 18261123997002329636 12173636 292 18272928298029795237 12251169 10 18336818698195405722 12553582 1 17767114672457684735 13538477 17 18410849992661408182 13965767 371 17547573682358263488 14739800 52 18199733904075726232 14787075 74 17826810423014733475 15279307 12 18408885135529038250 15342168 16 17241622782417982484 15669948 3 18271240629048264839 15775835 57 18408046220957278276 16945 1 18201714076496729943 17846911 113 18131061602885211353 1813 80 17679862610045860338 18186145 218 18040712580499579646 201361 129 18260834778457722104 20510252 161 17988927717530283753 20559304 39 18410290268618530584 20715895 44 17829881041581023381 2255824 54 17967531251550772226 23048698 100 17968095304598352561 23236772 104 18261675981714158083 23402539 116 18059273397786036261 23557571 272 17059200621967696946 23559900 14 17988369174155305446 23598291 2 18334851702100640246 23598294 1 18269833280066637275 2748010 2 17911811180372264167 4340502 62 17168152260541370969 4409770 3 15956674773216660582 474 4 17677903511878682412 53812653 8 18341619204627316373 7097593 13 18191290586159693794 7364860 26 17340125551139193151 7615 1 18335404795061600774 77492 1 18334006211744208182 88987 49 18059848493690932990 9981440 41 17544479013220963856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 310.54 7.22 2.24 1.14 0.49 0.35 0.26 2.62 0.35 -0.71 -0.27 1.1 -0.03 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 650.208 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 46 26 50 55 33 51 65 9 41 15 40 14 20 23 49 6 24 66 19 57 18 37 29 7 32 54 42 47 30 31 39 8 22 56 4 63 5 62 43 17 13 2 53 48 34 45 3 27 36 60 25 58 64 44 10 38 59 35 11 16 52 61 21 28 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 11 0.28 12 0.28 13 -0.04 14 0.69 15 -0.12 16 0.62 17 0.14 2 -0.68 25 0.15 26 0.4 27 0.37 28 0.4 3 -0.68 4 -0.57 5 -0.57 6 -0.47 7 -0.49 8 0.28 9 0.58 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 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 9 10 11 rings 6 6 7 13 14 15 16 rings 17 3 0 3 0 0 0 0 1 3