16407310 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 23 24 24 24 25 25 26 26 27 28 28 9 55 20 56 23 27 29 29 7 8 12 30 9 16 23 11 13 31 14 17 11 15 18 24 22 15 32 33 14 34 35 36 37 38 39 19 40 41 20 42 43 21 25 44 20 45 46 47 22 48 49 50 51 52 53 54 26 27 28 57 58 29 59 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 6 7 12 8 30 2 1 7 6 16 9 23 2 1 8 6 11 13 31 3 1 9 1 7 14 17 3 1 10 11 18 15 24 2 1 18 10 21 25 44 1 1 20 2 17 19 47 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 5.1115 4.484 3.2005 -5.0785 -6.9223 1.3509 2.8278 1.0273 3.8788 -1.4783 -0.4115 0.2836 2.0272 3.4443 -1.1606 3.1056 4.2027 -2.7913 4.5264 4.8768 -2.3667 -0.91 2.9368 -1.5194 -3.8933 -4.8504 -4.0457 -5.8536 -6.0025 1.2593 1.1282 0.3823 0.4476 1.7974 1.9615 4.1422 3.5374 -1.2899 -1.8517 2.4409 2.8662 4.8879 3.2968 -3.1852 5.2293 4.6226 5.9667 -2.9032 -2.4942 -0.3236 2.7675 -2.3343 -0.5937 -1.6742 5.7548 4.7602 -4.7517 -3.4138 -6.5784 -0.5943 2.3627 0.8012 1.5296 2.3136 0.0472 0.3301 -1.4681 -0.5301 -0.9938 -1.6138 0.8004 -2.148 -1.9918 0.5149 1.8624 0.1594 -1.3869 2.201 1.5262 -1.7771 -2.0632 -0.0198 -1.5984 -0.3752 -0.4273 0.5816 0.4533 1.5042 0.4543 -1.9433 0.539 1.882 -3.2177 -1.7306 -2.4969 -2.5382 0.9682 1.0314 2.273 2.4331 -0.4626 0.2613 -2.3178 1.8911 3.2893 1.4223 -2.6753 -1.0169 -2.4734 -1.0753 -1.1617 -1.4312 -2.6834 -1.0971 1.9228 -1.1949 0.7823 0.4204 -0.5935 2.3811 -2.985 1.1082 0.0343 -0.173 -0.6404 -0.0612 0.1491 -0.5144 0.3616 -1.0198 0.8795 0.3555 -0.5659 -0.4798 1.4878 0.2361 -0.0362 1.2935 1.6595 1.5206 -2.1127 -1.931 0.2113 -0.8629 1.1325 -0.9315 0.0968 0.8467 -1.0444 -2.0787 -0.9561 0.9624 1.8917 1.0359 -0.593 0.4257 -1.2432 0.2931 -1.3841 2.0792 2.0981 -0.2038 -0.8178 0.0601 1.3513 1.9861 2.4325 2.3303 -2.3829 -2.5183 -2.4897 -1.8978 -0.0649 3.2033 -1.6229 1.9842 -1.7367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA5B0E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.1764 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18192982730423280073 10928967 22 9511185097190027585 11069576 57 14260810342605997820 11089746 13 18202002114199176282 11961588 58 16486964137440089539 12236239 1 18342451518161435711 12422481 6 17458330936262672828 12633257 1 16878218761815402770 13140716 1 17677611033211342978 13224815 77 18188489202541620046 13533116 47 18336543798645086562 13583140 156 17916022545692549923 13726171 33 17097522983484352188 13782708 43 10881668109887807560 14251764 30 11241972564515051729 14739800 52 18129928044508563168 14950920 106 15285359539727476073 15142383 8 14418396789883599182 15238133 3 18187370934417012348 15840311 113 18338233757403309557 20511986 3 18340471306288354277 20715895 44 18410008823427360657 20775438 99 10518830341978913941 20775530 9 13625735742449622928 21033648 144 18334005104038291767 21033648 29 18338514248062032192 21304253 335 18408603660425337623 21421861 104 16587736543374768312 21968339 14 16917348156408727792 22149856 69 18188508934222752419 22182313 1 17241871121479645142 22950370 63 11530485515149547815 23503953 91 17676206909185373050 23559900 14 18041006107191991602 2838139 119 18270961242116658857 312425 54 14057011520533958113 335352 9 18114184107794261758 3472631 163 17989199373736871668 34797466 226 17346600790084583167 350125 39 18040720208229336500 3633792 109 16630536081046506294 3680242 22 17168134624904688474 4340502 62 18113338596495431491 465052 167 11314309421067437440 474113 269 12252200589164359217 495365 180 18342736330048244866 5104073 3 17604149327995268531 513532 50 18202289087193157198 57527293 21 15574724624858757139 57724786 102 17676778663901048532 633830 44 18336827597663191686 653340 110 18191579753391669877 7970288 3 9150634399445102536 960060 61 13902194789441044090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 567.46 13.69 2.47 1.87 12.93 0 0.42 9.35 -2.45 -0.32 -0.8 -1.52 0.35 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1240.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 12 3 13 11 10 9 1 4 14 8 6 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 10 0.14 11 -0.28 18 0.14 2 -0.68 20 0.28 21 0.14 22 -0.29 23 0.45 25 -0.14 26 -0.15 27 -0.07 28 -0.14 29 0.71 3 -0.57 4 -0.23 5 -0.57 50 0.15 51 0.06 55 0.4 56 0.4 57 0.15 58 0.15 59 0.15 7 0.06 8 0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 5 10 11 18 21 22 rings 6 4 25 26 27 28 29 rings 6 6 7 8 9 13 14 rings 6 6 8 10 11 12 15 rings 6 7 9 16 17 19 20 rings 29 7 4 3 0 0 0 0 1 1