353924 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 7 7 7 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 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 5 8 9 3 6 15 39 5 6 7 25 26 27 10 28 29 30 31 32 33 34 35 36 11 37 12 38 13 14 17 40 18 41 19 20 17 18 21 42 43 22 44 23 45 46 47 48 24 49 24 50 51 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 4 5 6 7 25 3 1 2 -1 3 6 4 10 3 1 10 6 37 11 12 38 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 2.0364 1.1 2.4348 1.0694 1.3827 0.3599 0.2124 3.3171 2.2353 -1.1315 -1.8323 -3.3019 -4.0519 -3.9089 3.256 -6.0691 -5.4443 -5.3013 4.6464 2.6891 -7.5577 5.4626 3.505 4.8919 1.9738 1.9836 0.4364 -0.1789 -0.6285 0.8096 3.9616 3.8616 3.1905 2.6772 1.2756 2.8873 -1.5857 -1.3142 2.8953 -3.6079 -3.3245 -6.0321 -5.7764 5.1045 1.6131 -7.8979 -8.0013 -7.938 6.5423 3.0611 5.5272 4.004 -0.406 -0.267 1.8068 2.8017 0.5773 2.4191 3.6698 4.9736 0.6587 -0.482 -0.5673 0.5485 -1.7619 -1.3899 -0.7279 0.4678 -1.8427 -1.2476 -2.658 -0.8142 -2.3632 -3.7736 -3.6261 1.4759 2.3269 3.0849 1.6543 3.0041 3.1051 3.0781 4.5851 3.1362 5.8977 5.2526 4.5849 1.634 -1.4362 0.6188 1.492 -2.6386 1.3421 -2.7792 -0.269 -2.8106 -1.8292 -0.1492 -0.5342 -2.2484 -4.7572 -4.4947 0.0794 0.4493 0.3493 -0.5435 0.5842 0.0372 -1.6529 -0.5458 1.1579 0.0445 -0.0102 0.009 -0.3279 0.3636 0.1594 0.0452 -0.3097 0.3818 0.128 0.0012 0.0636 -0.0599 -0.1866 -0.2172 -1.0627 1.3701 1.0653 -2.3335 -1.2656 -2.2646 0.1147 -0.8083 -1.4919 0.7688 1.6072 1.9487 0.1565 -0.0793 0.5153 -0.6298 0.6301 -0.5767 0.6618 0.2489 0.0177 -0.1685 -0.6852 1.051 -0.0838 -0.3097 -0.3636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005668400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.5665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267022765569684226 11045515 52 18116718409250457972 12107183 9 18198071279222175585 12516196 113 18339641144470358818 12788726 201 17827919529599624354 13402501 40 18337111164004814131 13533116 47 18411419553307859417 13685833 64 18410013204747994771 13692114 37 17762889266599054186 13785724 45 18199479770090220326 13955234 65 18268993248687368601 15042514 8 17979636732400672064 15352361 1 18337673005587257959 15420108 30 17834096929806741888 15878777 1 15027447887495492836 15927050 60 17981327012896554622 17492 89 18264772228671939675 17844677 252 18411986849731300041 17909252 39 18335707160422129233 17913733 40 17979087298582640673 1979834 28 18270103721799580576 20238998 120 18340201878521316456 20771845 65 18272370849707947384 21049683 271 18334021601060520628 21120745 212 18054807087371243164 21130935 74 18338524170655707171 21304303 172 18057045696528148257 21859007 373 17605246568508861941 22182313 1 17678151937071423221 23559900 14 18411129243456794635 249057 25 17846505829639048545 249999 5 18268145534150060208 283562 15 18046068147294194586 3004659 81 17968662623003694270 3411729 13 18116707615955679160 3421961 26 18410572902946377568 4144715 1 18260552251609858017 437815 12 18337388232534126087 46194498 28 17603589642217232687 465052 167 18201438026254242270 5309563 4 18339642214043887670 5385378 56 18267025140254374873 59755656 215 18264212585099434117 7399639 24 18127954332039903690 77188 2 18340487764487514216 9777508 108 16972515323092879640 9962374 69 18340197588202688271 9981440 41 17762331822535159409 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 478.97 14.88 5.78 0.86 22.52 5.65 0.13 -13.53 -0.29 -11.83 -0.61 -0.16 0.65 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 992.908 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 273.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 14 13 6 2 28 20 15 24 25 23 19 16 8 17 18 5 4 7 12 27 26 10 21 3 22 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.81 10 -0.14 11 -0.18 12 0.03 13 -0.15 14 -0.15 15 0.1 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.49 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 3 -0.46 37 0.15 38 0.15 39 0.4 4 0.06 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 0.27 50 0.15 51 0.15 6 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 cation 1 2 acceptor 1 3 donor 1 7 hydrophobe 6 12 13 14 16 17 18 rings 6 15 19 20 22 23 24 rings 24 1 0 1 2 0 2 0 1 1