144891 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 16 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 12 14 14 14 15 15 15 16 16 16 11 15 8 14 13 16 6 25 26 6 7 17 18 10 19 8 9 12 11 20 21 22 23 13 13 24 27 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 5 10 19 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 2.8272 -1.5533 3.0869 -4.0519 -2.2428 -2.9281 -0.8189 -0.5515 0.2032 -3.4602 1.5244 0.7695 1.8074 -1.1738 2.9618 3.6003 -2.2196 -2.8342 -2.2234 -0.0269 -2.6409 -4.1184 -4.0302 1.0569 -3.7092 -4.4803 -0.5622 -2.0947 -0.6954 3.2428 2.0101 3.728 2.8653 4.483 3.9044 1.9696 -2.015 -1.0173 2.0381 0.6941 1.1555 0.2328 -1.0978 1.1639 -0.0135 0.754 -1.5075 -0.5817 -3.3579 2.5601 -0.9777 1.5237 -0.0847 1.7298 2.2039 -0.62 -0.6619 0.346 -2.5298 2.8596 2.382 -3.7896 -3.9485 -3.4365 1.7544 2.9882 3.3384 -0.6171 -0.3327 -1.9898 -0.6775 -0.2184 -0.0678 0.1655 -0.8066 0.4926 -0.6082 -0.3248 -0.7158 1.3217 -0.5356 -0.1447 -0.2499 0.0758 1.0324 1.2615 -1.5284 -1.3065 1.1064 -0.9353 1.7184 0.733 2.1866 0.0782 -0.3311 1.0241 -0.7237 0.1243 1.058 1.7116 1.3589 1.082 1.9895 1.2812 1.5437 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000235FB00000040 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.6595 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 11471102 22 18117295682761166113 12202030 40 14418395690461453864 12251169 10 18408881828514587450 12390115 104 17908997843792790512 13140716 1 18408880759078358298 13172582 1 18335979762043489446 13380535 21 18337963405853604484 13922767 16 18339078168620435813 14178342 30 18192142926830349520 14617773 55 18198049473040197815 14790565 3 18193290602490856820 15309172 13 18337113358853492839 15375462 189 17822563916188155610 16945 1 18337384938120104198 18186145 218 18131082514706929309 18981168 100 16342589529313522800 20510252 161 17620194673200147632 20511035 2 18042707107160606654 20671657 1 18262247706634301868 21501502 16 18337387266039812254 21524375 3 18272368629610599741 21731228 192 18412546483579825547 2334 1 18191864728839689998 23419403 2 14575118780804657902 23558518 356 18262516025725244874 23559900 14 18341900663363493062 25147074 1 18263074573758875918 2748010 2 18335700606607633838 495365 180 18265039259462513965 568465 68 18337964372157845273 57003041 12 18051136096612169200 81228 2 17973445691630766239 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 316.4 6.23 3.05 1.08 0.73 1.23 0.26 -3.06 2.23 0.25 0.26 -0.17 -0.22 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 625.159 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 64 65 7 73 95 22 53 12 90 88 18 60 94 75 85 33 27 96 26 68 52 89 45 69 57 62 39 11 99 70 84 93 63 97 59 47 55 86 4 58 66 82 43 74 9 67 80 30 91 35 42 78 24 87 19 56 81 79 28 71 21 76 38 37 14 16 20 72 10 15 61 31 44 25 5 50 83 49 92 40 13 98 77 1 34 17 100 48 36 23 8 51 29 54 41 2 46 32 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.33 11 0.1 12 -0.15 13 0.08 14 0.28 15 0.23 16 0.28 2 -0.36 20 0.15 24 0.15 25 0.36 26 0.36 3 -0.36 4 -0.99 5 0.14 6 0.27 7 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 7 8 9 11 12 13 rings 16 1 0 1 0 0 0 0 1 1