16001900 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 16 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 20 20 21 23 23 25 25 25 26 26 26 27 27 27 28 28 28 22 18 25 19 26 21 27 24 28 10 12 33 14 22 38 12 22 10 13 29 30 31 32 12 14 15 17 20 16 18 34 19 35 21 36 19 23 37 24 24 39 40 41 42 43 44 45 46 47 48 49 50 51 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 2.3956 2.5201 4.6418 -2.7284 -5.1306 -0.156 3.06 1.0948 -2.1028 -1.0954 1.8625 0.9179 -2.9096 2.9314 1.7267 3.8668 -2.4412 2.6619 3.729 -4.1055 -3.1876 2.1554 -4.8519 -4.3928 1.7478 5.7814 -1.8885 -6.1031 -1.6041 -2.7849 -1.6212 -0.5946 -0.3324 0.9098 4.6982 -1.5064 -4.4701 3.8402 -5.7893 2.0794 1.8794 0.6883 6.4094 6.3633 5.4765 -2.4094 -0.9688 -1.6265 -6.8535 -6.6017 -5.6247 4.5823 -2.9077 -2.4063 -1.687 -2.0281 1.5239 2.0807 2.8634 2.6759 2.5659 0.5766 1.7041 1.4164 0.8192 -0.6822 -0.1785 0.439 -1.6833 -1.4328 1.2598 -0.7246 3.0935 0.0962 -0.8961 -3.8752 -2.4842 -2.6955 -2.0154 2.9385 3.5112 2.3364 3.5278 0.6333 -0.9133 0.0159 0.5702 2.0257 2.2531 -0.0314 -3.963 -4.8433 -3.6077 -3.3117 -1.5584 -2.6793 -3.2371 -2.2476 -3.4019 -1.2403 -2.9884 -1.852 -1.5987 1.2507 -0.4673 -1.5445 -0.1883 1.4291 -1.0935 0.0089 0.553 1.6941 0.3541 0.5894 0.3529 -0.507 0.9454 -0.7857 -0.5112 0.6685 -0.1945 1.036 -0.6967 -0.8413 0.8504 -0.0159 0.5433 0.3867 -0.9862 -1.2316 -0.3886 0.759 2.6289 1.8554 1.8809 1.6213 -1.4589 -1.0496 1.7145 -1.7206 1.385 -0.4964 1.0344 0.5801 0.0454 0.3348 1.4197 -0.1905 -0.5978 -1.7784 -1.0467 -1.2469 -2.2024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F42B6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 18267876162227711397 11315621 246 17907870496602912174 11513181 2 17056672582879897791 11578080 2 18198605658690030608 12107183 9 18196100949979697609 12553582 1 18264198119865507986 12788726 201 17774181057922367553 13009979 54 18201164252153516440 13533116 47 18268988868759664631 13726171 33 17272321138492255097 14114211 68 17828781855673864669 14117953 113 17330834617538386757 14931854 50 18410577330983924407 15537594 2 18270697457941351161 19319366 153 18123188175727089573 20291156 8 18341048523553667761 20775530 9 18338505357627642907 21033648 29 14261364531215940281 21315764 21 18046592751795051597 21634736 98 18410579491605713672 235170 7 17386277813844875725 23559900 14 18410845577989084921 238 59 18188497998354807928 3004659 81 18409162199700488435 339767 52 18196082253458997954 340366 18 18191874422671366285 44880168 125 16988571164838245471 46194498 28 17895464951234353485 463206 1 18411987965705418122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.66 11.33 5.21 1.38 7.27 1.75 0.02 -8.62 1.9 -4.63 0.97 0.39 0.49 -3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.483 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 33 28 21 18 49 42 51 4 10 24 20 14 12 48 32 22 38 43 3 53 36 29 52 25 47 35 9 13 45 23 5 16 15 8 46 39 50 31 26 30 41 44 7 34 11 27 19 37 6 17 40 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.38 10 0.37 11 0.09 12 0.41 13 -0.14 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.65 23 -0.15 24 0.08 25 0.28 26 0.28 27 0.28 28 0.28 3 -0.36 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 5 -0.36 6 -0.82 7 -0.55 8 -0.66 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 6 8 12 cation 6 11 14 15 16 18 19 rings 6 13 17 20 21 23 24 rings 6 7 8 11 12 14 22 rings 28 0 0 0 0 0 0 0 1 6