22595547 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 10 4 5 12 13 6 14 15 7 10 16 8 9 17 11 18 19 20 21 22 23 24 25 26 27 28 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 7 10 16 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 -1.6368 -1.7363 0.3152 1.3902 -1.0733 2.8025 -2.1015 3.2156 3.8468 -1.5274 -3.4951 0.575 0.2831 1.1348 1.3986 -1.0166 2.7821 -1.7724 -2.1613 3.1047 2.6311 4.265 3.9303 3.5754 4.8329 -3.9245 -3.4734 -4.1668 -1.2599 -1.7682 0.701 -0.2623 0.4148 0.0474 1.425 1.4609 -0.9587 -1.0123 1.2124 1.733 0.6443 -1.2896 -0.236 0.5072 0.0049 2.4402 1.3791 1.6088 2.2263 1.6469 -0.9464 -1.9741 -0.7341 0.2575 1.2364 2.0066 -1.2913 0.9344 -0.2864 0.2368 0.3114 -0.2959 -0.2214 0.1231 0.1901 -0.0577 0.3567 -0.0285 -1.3817 -0.0496 1.3341 1.404 -1.3922 0.0327 -1.3157 1.2027 -0.3954 -0.1325 1.2821 -0.117 -0.23 0.0396 1.4509 0.015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0158C7DB00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.6035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 122479 349 18412549782072536873 12716758 59 18409725153674700464 12932764 1 17916872451348610648 13024252 1 12468353553285402527 13380535 76 18340487759780843455 14325111 11 18410575110955265048 14577589 140 18343585118417047998 15775835 57 18408046199762003596 18511873 20 18341329977250564728 20279233 1 17131833149355340190 20645464 45 18342182124352462349 20871998 184 18271534194684889831 21501502 16 18341045315408276236 21524375 3 18196934375213513577 23402539 116 17916574337516121341 23532345 11 18261390104517223584 23552423 10 18187928421435562636 3248919 1 18187355588862652476 366044 4 18200592493464445581 528862 383 17678734519072259011 58051976 100 18412826876214176398 6333449 129 18342454850591716717 69090 78 18343015562946187741 9939556 21 18411698781684442812 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 6.27 1.71 0.83 3.34 0.17 0.09 -1.06 -0.48 -0.58 -0.08 -0.28 0.22 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 396.67 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 25 40 41 38 31 57 36 45 55 48 14 51 56 21 37 43 5 34 22 54 24 7 26 39 32 15 18 1 47 17 44 42 50 20 33 28 52 35 23 12 30 9 49 19 4 46 27 11 16 6 53 13 8 2 10 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 10 0.91 2 -0.9 5 -0.11 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 1 acceptor 1 11 hydrophobe 1 2 acceptor 3 1 2 10 anion 3 6 8 9 hydrophobe 5 3 4 5 6 7 hydrophobe 11 1 0 1 0 0 0 0 1 1