448697 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 16 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 8 10 14 29 15 30 14 16 31 16 9 10 19 9 12 13 14 17 11 18 15 16 20 21 22 23 24 25 26 27 28 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 14 8 17 2 1 10 1 7 11 18 1 1 11 10 15 16 20 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 28 29 30 31 0.0614 3.9379 -3.3775 2.1313 -2.5595 -3.4991 0.5401 1.5071 1.8195 -0.3583 -1.8053 1.0764 2.6583 2.6107 -2.0266 -2.7164 2.3698 -0.2095 0.6609 -2.0859 0.3081 1.9343 0.7063 2.9363 2.3987 3.5499 -1.8648 -1.4005 4.4718 -3.4802 -3.144 -0.2563 0.7433 -1.3735 2.0706 2.1449 0.1167 0.0948 -1.1084 -0.2798 0.5913 0.3262 -2.5374 -1.1663 0.9798 -1.1629 0.8168 -0.8872 1.664 0.7834 0.8913 -2.5732 -3.0973 -3.089 -0.1755 -1.7832 -1.6093 -1.79 -1.5218 1.5535 -2.3247 2.4562 1.3278 -0.577 -1.2869 -0.1639 0.7415 1.1289 -1.2758 0.602 -0.6614 -0.2304 -0.6155 0.2308 1.6073 -0.4356 -0.8921 0.5002 -1.3913 -0.0738 -2.0164 -1.5146 -0.5445 -0.1616 1.1032 1.9833 2.4759 1.149 -0.0113 -1.7138 -0.4326 -1.4613 1.4653 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D8B900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.9518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.014 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18263090941573422008 12326174 3 17822571590994052546 12346645 44 18335988640031111988 12423570 1 16192885261899145378 12491281 212 18335707169180381730 12932764 1 18334296444111704485 13296908 3 16008746870750097859 13380536 127 18273207621174941503 13538477 17 18201434757767571317 14787075 74 17256801724917236695 15219456 202 16587737620862998130 15279307 12 18342177747891966871 15279308 10 18412261709936369149 15775835 57 18409737256824020540 15852999 172 17096073813720127195 16945 1 18264762169145791358 18186145 218 18411139173220930732 19422 9 18273214200848886206 201361 129 18337963289768232936 20233049 118 17130989746311089280 20279233 1 16008746905410503523 20559304 39 18339646611805107513 20645476 183 18129667396323934141 20645477 70 17895739730288633375 21061003 4 17388531601685372954 21501502 16 18336257968470862530 21524375 3 18115590490814195340 21730867 7 17749394754005731056 22445834 79 18336549309230129651 23236772 104 18341051929710380351 23402539 116 18343584053819066052 23419403 2 12979722074552436954 23493267 7 17417542310520612377 23526113 38 15553900874965520629 23557571 272 17274809273038147793 23598291 2 18339920411717588230 2748010 2 16153705362838323047 305870 269 18335143063896666436 3248919 1 18059282184941029215 474 4 18115593801627936444 53748568 43 18342179951093781375 633830 44 18188507842778702636 7364860 26 18265623086887561326 7615 1 18339066121347569997 77492 1 18410568479124813943 81228 2 17105100989373884610 88987 49 17703497814473666293 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 298.79 5.52 2.01 1.35 1.34 0.24 0.18 -0.88 0.09 -0.56 0.08 0.26 0.25 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 593.543 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 7 19 24 4 6 15 21 5 10 20 22 8 12 11 14 17 23 2 3 16 9 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.46 10 0.5 11 0.06 14 0.66 15 0.28 16 0.66 19 0.36 2 -0.65 29 0.5 3 -0.68 30 0.4 31 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.9 8 0.23 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 2 4 14 anion 3 5 6 16 anion 3 8 12 13 hydrophobe 5 1 7 8 9 10 rings 16 3 3 0 0 0 0 0 1 1