434381 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 34 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 21 21 9 29 10 31 12 32 19 21 20 21 16 8 16 27 9 11 22 10 23 12 24 13 14 13 25 26 15 17 16 18 19 28 20 30 20 33 34 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 8 7 9 11 22 3 1 9 1 8 10 23 3 1 10 2 9 12 24 3 1 12 3 10 13 25 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 32 33 34 3.8879 3.5931 3.3906 -3.7147 -4.6643 -0.7584 1.0906 1.6865 3.1857 3.7526 0.9093 3.0091 1.5134 -0.5614 -1.1337 -0.2693 -1.4055 -2.5212 -2.7667 -3.3084 -4.9152 1.5655 3.3451 4.8298 3.3029 0.9304 1.6926 -1.017 4.8291 -2.9742 3.9185 4.3547 -5.4263 -5.5731 -1.6883 1.044 2.8933 2.0701 -0.1432 -3.3925 -2.0792 -0.8488 -0.8092 0.6058 0.3341 1.5524 1.405 0.1991 -1.0982 -2.2938 1.3151 -1.2829 1.1029 -0.1589 1.2731 -0.8923 -1.1739 0.617 1.3485 2.2135 -2.8921 2.3277 -1.6524 -2.2684 1.9591 2.9547 1.4706 1.5742 0.8446 1.4536 -0.5536 0.2595 0.2088 -0.5462 -0.1907 0.3222 -0.0326 0.1003 -0.2113 -0.8481 -0.7615 -0.1211 -0.1343 -0.301 0.0187 -0.0335 0.1202 0.0937 0.3122 1.4133 -1.0559 -0.1009 -1.8848 -1.1946 -0.2844 0.0624 0.6029 -0.0508 1.5018 -0.6655 1.2614 -0.5112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006A0CD00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.272 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18412536605260513743 10411042 1 17185880485438923095 10616163 171 18265901443707634630 10967382 1 18410577279396648557 11132069 177 18409164411571878353 11370993 70 18411696565375758009 12173636 292 18342171206703838743 12251169 10 18334853922608924288 12403260 363 18410848829078542901 12553582 1 17403737143297490758 12592029 89 18337116670215457515 12788726 201 17685213172359322762 13140716 1 18408605850811198699 13380535 76 18409170983056613451 13583140 156 16950823861109350861 138480 1 17762341310234330367 14178342 30 18049708905086810440 15196674 1 18410294709562044871 15442244 35 18408601448860129694 15536298 74 18341615884338080278 16945 1 18195808702638958518 17492 89 18336548304034677210 1813 80 17023461942211857558 18186145 218 18412546474725978164 19591789 44 18411421734713616695 19784866 9 18270401568943527961 20157964 124 18266175021104761837 20510252 161 18200041779640722715 20715895 44 18048310047293060989 21267235 1 18337119994272152891 21501502 16 18338513157198614158 21524375 3 18408604764411358403 23184049 59 18261109651621357980 2334 1 18410858788748915367 23402539 116 18201712968321366869 23463225 33 18334858298848276652 23558518 356 17830455342762975996 23559900 14 18202573873647480276 25147074 1 18115862083255624860 2748010 2 18337677403649099983 3091708 16 9049699232078536627 335352 9 18338237059652872670 350125 39 18337957787894216124 352729 6 18341056284723374615 42630746 31 18270403781041556767 474 4 18335424547500235017 5104073 3 18408608050208988337 6333272 397 18410578383255991043 633830 44 18202007586204036557 69090 78 18410853278501170215 7064713 232 18413101749525537616 7097593 13 18187912972623322378 7164475 11 18124872623389021022 7364860 26 18126851490894555791 7808743 9 18195528327512037944 7832392 63 18337953501875167662 8272917 22 18197505026185234333 9709674 26 18410301272383310695 9981440 41 17685775027428386600 9999458 23 18186806846529489526 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.97 8.3 2.81 0.81 3.41 1.01 0.08 -3.87 1.46 -0.69 -0.45 -0.55 -0.11 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 880.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 5 7 6 10 3 4 2 9 1 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 0.28 11 -0.17 12 0.42 13 -0.29 14 0.03 15 0.09 16 0.54 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 0.56 26 0.15 27 0.37 28 0.15 29 0.4 3 -0.68 30 0.15 31 0.4 32 0.4 4 -0.36 5 -0.36 6 -0.57 7 -0.73 8 0.44 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 4 5 19 20 21 rings 6 14 15 17 18 19 20 rings 6 7 8 11 14 15 16 rings 6 8 9 10 11 12 13 rings 21 4 0 4 0 0 0 0 1 2