9570290 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 16 15 8 8 8 7 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 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 8 9 6 15 19 11 20 21 12 22 23 13 14 15 24 25 26 27 28 29 16 30 17 31 19 18 32 18 33 34 2 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 6 -1 5 15 19 10 2 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 2.3779 2.3041 3.4903 2.3712 0.9696 -0.1756 -0.6143 3.4544 3.5607 -2.6241 4.6738 3.3566 -3.5875 -2.9644 -1.2247 -4.9173 -4.2943 -5.2706 -0.886 3.4409 2.5495 4.3907 3.795 4.6761 4.6996 5.5913 4.2566 2.5199 3.1078 -3.3604 -2.2172 -5.6781 -4.5697 -6.306 -0.9708 -0.2933 0.7505 -1.3866 0.5528 -0.2481 2.9421 1.4556 -2.1291 0.0236 2.3479 -3.0675 0.9658 -1.3079 0.4415 0.5688 -1.7048 -0.7664 1.8261 0.7465 2.0684 -1.4472 -2.7042 2.9108 3.0539 1.7529 -3.6595 -3.7473 -2.5048 2.0146 -2.0522 1.2988 -2.7445 -1.0756 2.7063 0.8836 0.4974 -0.3183 0.4984 0.4582 -0.2215 -0.7321 -0.5278 0.0033 -0.8246 -1.698 -0.3301 0.1988 0.1507 -0.4704 0.0583 -0.2764 -0.0556 -1.5648 -0.777 -0.7342 0.3729 -1.7621 0.012 -0.7674 -1.886 -1.5058 -2.6039 -0.4908 0.4596 -0.731 0.2094 -0.3857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009207F200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.1644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17386280012557148072 12616999 72 18342738541950789778 13533116 47 17561080281358334235 13955234 65 18131347527458934818 14252887 29 18341612641806642139 14790565 3 18048879585853246389 15342816 4 18113327618216287435 15664445 248 18269286801534628420 18186145 218 17748824090391318375 20281475 54 18272654519613276001 20645477 70 18411699868005434518 21618674 68 18409171013010601932 23557571 272 18198324187828023144 23559900 14 18268987596594698734 239999 70 18334294266943275282 3004659 81 18261107448250536842 312423 11 18059305253184002096 3286 77 17131546137591213850 474 4 17168428284846373660 59755656 215 18335143103252830020 633830 44 18334289834568661159 67856867 119 17895179022518916608 90127 26 18041567949206776993 9709674 26 18408889555050444419 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 371.14 10.9 2.9 1.44 6.34 0.04 -0.9 -1.4 2.72 -3.17 1.31 -2.16 -0.92 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 722.109 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 38 25 52 20 43 37 33 17 10 8 50 9 51 14 39 28 21 46 26 7 29 2 42 32 23 13 44 31 35 22 30 24 47 15 11 19 49 12 41 5 6 3 27 16 45 48 4 40 34 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 10 0.09 13 -0.15 14 -0.15 15 0.47 16 -0.15 17 -0.15 18 -0.15 19 0.45 2 1.49 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.55 5 -0.21 6 -0.51 7 -0.56 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 6 acceptor 1 7 acceptor 6 10 13 14 16 17 18 rings 19 0 0 0 1 1 0 0 1 1