5310173 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 16 16 8 8 7 7 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 2 2 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 19 20 21 21 21 3 4 5 14 19 20 17 33 18 20 8 9 22 23 10 24 25 11 26 27 12 28 29 12 13 15 14 30 16 16 31 32 18 34 35 19 36 21 37 38 39 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 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 2.4464 0.4952 2.9906 2.4599 3.2849 0.6778 -3.911 -4.1886 -2.439 -3.3814 -1.4958 -1.9323 -0.1411 0.7655 -1.012 0.3298 2.8371 1.8097 1.9008 -0.0922 -1.4042 -4.5396 -4.1723 -5.2569 -3.9286 -2.2502 -2.2299 -3.8211 -3.4539 0.1898 -1.3384 1.0178 3.7867 2.4558 3.7037 2.6898 -2.2043 -1.4043 -1.6397 1.6963 -3.005 2.6105 2.0812 0.1916 -2.0876 0.6598 0.0764 0.4827 0.8163 0.8862 1.0042 1.0921 1.4368 1.3612 1.5735 -0.9215 -1.7178 -2.1144 -2.775 -3.3475 0.1698 1.7256 0.1477 -0.9895 -0.5705 1.0705 1.8083 0.2623 0.9709 1.4733 1.8362 -0.0336 -0.5549 -1.5546 -1.9431 -2.931 -4.4364 -3.1205 0.2311 -1.5076 -0.7734 1.641 0.0885 0.9024 1.2752 -0.1042 1.6436 -1.1691 0.538 -0.7947 0.8396 -0.1624 -1.7918 -1.477 0.9473 0.2164 -1.0922 0.0882 0.4611 2.027 1.2824 -0.3371 -0.1111 1.8848 2.5454 -1.3325 -2.1127 1.8684 -2.8229 -2.2755 -0.7786 1.9051 1.1675 -1.8107 -0.1591 0.3489 1.506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005106DD00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.511 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.56 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18341343278648203649 104564 63 17833833050909940670 10871710 139 17323249576539746444 11067466 332 18043828497478558038 11370993 70 18341604953936475521 11582403 64 16092268003232365372 12035758 1 18341330003521957570 12422481 6 18048338892108539187 12553582 1 17258499942228026795 12596599 1 17773312340477705167 12788726 201 17112696449837409476 13132413 78 15384439117596726612 13140716 1 18339354283941795346 15635459 17 18189898604660163183 16752209 62 17835243724222719942 16945 1 18340210682729058176 17138139 8 17555138679372164303 17492 54 17681879229733614174 20645477 70 18338505349290935773 21197605 99 18194127541525236683 23419403 2 15219153391631879491 23559900 14 16805879572741854208 238 59 18048000066074153061 2748010 2 18260842496260907923 3052486 1 17826247472787115966 35225 105 17841161257222440615 4340502 62 18343021138283177873 495365 180 18265872710540201477 5282274 181 18337408126680326683 6287921 2 17845097277080576287 6443956 14 18051140198284857089 70251023 43 17118315504375130119 7097593 13 17771074787012382041 81228 2 17544462515660222952 8272917 22 18270405979906894401 84936 31 18270956852063847069 9981440 41 15764111272148029896 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 418.17 5.61 3.71 1.63 3.61 2.76 -0.2 -1.71 1 -2.36 -0.48 0.41 -0.27 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 864.618 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 57 13 33 56 47 19 49 6 37 54 35 53 55 29 28 34 21 46 32 30 23 3 42 52 40 48 27 51 1 44 16 25 45 8 22 43 38 12 18 36 15 14 41 20 4 31 9 10 39 26 2 50 17 24 11 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 1.45 10 0.14 11 -0.14 12 -0.14 13 -0.15 14 -0.01 15 -0.15 16 -0.15 17 0.54 18 0.05 19 -0.11 2 -0.08 20 0.2 21 0.18 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.42 36 0.15 4 -0.65 5 -0.91 6 -0.57 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 6 18 19 20 rings 6 11 12 13 14 15 16 rings 6 7 8 9 10 11 12 rings 21 0 0 0 0 0 0 0 1 1