2733579 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 35 17 8 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 18 19 20 21 22 22 23 24 23 21 14 15 14 17 11 30 12 31 13 32 16 36 16 19 20 34 12 13 25 14 26 15 27 28 16 29 18 20 19 21 22 33 23 24 35 24 37 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 2 2 1 1 1 2 2 1 1 1 11 5 13 12 25 2 1 12 6 14 11 26 2 1 13 7 11 15 27 1 1 14 3 4 12 28 1 1 15 3 13 16 29 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 -6.0913 -2.7485 1.8916 -0.2215 3.725 0.8562 5.1423 5.0884 3.3772 -2.0282 3.0927 1.6653 3.926 1.0518 3.1726 3.8556 -1.1699 -2.5665 -3.0923 -0.8512 -3.4533 -4.466 -4.8299 -5.3263 3.0789 1.6495 4.1959 0.9323 3.0636 4.6304 1.2711 4.9172 0.0849 -2.1059 -4.8532 5.5546 -6.3967 1.8107 2.0693 -0.6151 0.3736 2.9908 2.6448 0.5093 -2.0285 -2.3514 -2.2817 1.7626 1.7417 0.6148 0.3454 -0.7051 -1.777 -0.4878 -0.3222 -1.4717 -1.6856 0.6834 -1.6667 0.5022 -0.6557 1.7344 2.0873 0.832 0.0997 -1.057 2.9681 3.5225 0.3163 -2.195 -3.1863 -2.5678 -2.7292 -0.796 0.8106 1.1465 0.4752 0.4835 -0.238 -0.807 -0.7685 0.1439 1.6147 -0.925 -0.6014 -0.0538 -0.0305 -0.1605 -0.1381 0.648 0.0038 -0.0045 -0.5981 -0.5595 0.429 -0.7806 0.2529 -0.3429 -1.698 0.9873 1.0104 -1.2263 -1.1715 -0.5926 -0.7503 -1.6946 -0.7401 -1.369 -1.2443 0.6479 -0.4794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0029B60B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0517 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.498 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18272926137977918783 10595046 47 18268428108722307399 10906281 52 17969510475755324992 12107183 9 18195528078144731747 12236239 1 18411982455293967019 12553582 1 18189885440685998146 12633257 1 18341896247292846701 12670546 56 18271522086834394085 12788726 201 17845947255266096809 13073987 5 18339923822343425827 13167823 11 18411698811543647927 13533116 47 18339357573728579051 13583140 156 18114759208262372049 13785724 45 17907864993937870343 14341114 176 18334583447112290475 14739800 52 17844797269409674136 15042514 8 17686892822863504762 15183329 4 18412824673133096501 15196674 1 18413108385772047717 15250474 111 18341600564470161503 15442244 35 18411418393102297416 17349148 13 17989485225585924583 17492 89 18339361984497189303 17818456 19 18201722803923166201 17844677 252 18337116752004348115 1813 80 17822861857795354558 18335252 114 18335689513488323917 18681886 176 17917712452752519652 20511986 3 18272076232310788384 20645477 70 18409165528400772382 20715895 44 18198062470291957553 21033648 29 16732973229037107165 21065198 48 18411699915513474559 21267235 1 18340215166717334190 21421861 104 18114450194293118984 23402539 116 18060416915802026109 23557571 272 16701751470779300089 23559900 14 17775015561129262332 23598288 3 18057605563259352375 2838139 119 18116704120517016741 3004659 81 18343023281034093086 335352 9 18341332197996544413 345986 75 18044360644052912712 34934 24 18340205288809336108 350125 39 18340488876841735449 3680242 22 18341340985520841505 4073 2 18042411394377905034 4214541 1 18341896303101041157 474 4 17897726693812977932 5104073 3 18412262856961487963 543358 83 18410013251838978510 573450 72 18201433675573196635 633830 44 18186235143575000915 67856867 119 18341607170229550336 9981440 41 17328297459913608401 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.65 12.84 2.91 0.97 2.79 0.65 -0.18 0.68 -0.98 -1.02 0.09 -0.11 -0.12 -2.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.698 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 6 44 42 46 45 31 30 33 51 24 20 52 18 23 37 12 29 35 1 41 5 19 38 53 22 14 17 10 39 4 9 21 7 25 40 15 49 28 43 32 50 47 34 27 11 3 8 26 16 13 48 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 10 0.03 11 0.28 12 0.28 13 0.28 14 0.56 15 0.34 16 0.66 17 0.06 19 -0.15 2 -0.18 20 -0.3 21 0.18 22 -0.15 23 0.11 24 -0.15 3 -0.56 30 0.4 31 0.4 32 0.4 33 0.15 34 0.27 35 0.15 36 0.5 37 0.15 4 -0.34 5 -0.68 6 -0.68 7 -0.68 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 hydrophobe 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 16 anion 5 10 17 18 19 20 rings 6 18 19 21 22 23 24 rings 6 3 11 12 13 14 15 rings 24 5 5 0 0 0 0 0 1 1