10238888 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 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 1 1 2 2 3 4 5 6 6 7 7 8 9 9 10 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 22 23 23 24 24 25 25 26 26 26 27 27 27 28 29 30 30 30 15 17 16 22 31 31 31 13 30 32 54 32 21 22 11 12 33 34 13 14 20 35 36 18 15 37 19 17 21 38 39 19 40 41 42 43 44 26 23 24 25 28 45 29 46 47 48 49 28 29 31 50 51 32 52 53 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -2.8937 0.1106 6.6905 5.1565 5.4201 -4.065 -2.5481 -3.5754 1.8442 -3.0402 -3.2903 -1.6179 -3.7922 -3.0165 -3.2446 -0.3223 -1.6484 -4.0203 -3.7465 -1.3595 0.7208 1.6355 2.5849 3.9402 2.1473 0.7363 4.4205 4.858 3.0651 -3.3587 5.4015 -3.1925 -3.7746 -3.2065 -1.4515 -0.8833 -2.6218 -1.5845 -1.9919 -4.4207 -3.9445 -1.4785 -2.0522 -0.3393 4.3056 1.1053 -0.0813 1.6759 0.6308 5.9096 2.7148 -2.3601 -3.9403 -2.4264 -3.8069 -1.9191 1.7083 3.016 2.8439 1.9799 4.78 4.6332 -3.3943 1.0972 0.1723 1.6725 0.6549 -1.1874 -2.0644 -3.5404 -4.0598 -0.2222 -1.5818 2.5866 -4.1666 -2.1912 -1.1058 -1.3719 0.2099 -5.567 0.9933 -0.3224 1.2594 2.6655 2.1156 4.1128 1.9124 0.5627 2.2337 0.8578 -1.5591 -5.1407 -3.634 0.1374 -2.2475 2.0458 3.4342 2.9809 -2.3892 0.4879 -5.7496 -5.8021 -6.2579 -0.5496 2.282 2.2345 2.6045 5.7289 -0.304 0.9692 -0.1397 -0.9403 1.2113 0.3435 1.9941 -0.0334 -0.256 -2.1723 -1.0271 -2.1528 0.1817 -1.1754 -0.115 0.6154 1.0063 1.242 1.0938 -3.3399 -0.0342 0.2307 0.1874 -0.0077 0.3398 -0.5037 0.1025 -0.0501 0.2975 1.3755 0.0571 1.0037 -2.1736 -3.1172 -1.2255 -2.1633 -2.1186 1.175 1.9547 2.186 1.93 -4.2841 -3.3387 -3.2998 -0.1261 0.4661 -1.208 -1.0141 0.3388 -0.2021 0.4109 1.517 2.301 1.7771 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C3BA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.1182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.734 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18130209528302399113 10951579 204 18267041612466733988 11059048 146 18268434542309198364 11434127 23 18272368728426782444 14279260 333 17917159295593688782 14790565 3 18411424999194632450 15320467 1 18339928211294191641 18393751 57 18262528103659111307 20771845 165 17984724435218247430 21033650 10 17900283076313345006 25019877 29 17700152168164044223 4173938 77 17476361600087858245 4197921 191 17971470947831502778 4487111 67 18412263956135960104 469060 322 16371012918693815323 4756261 7 18126598733049934081 50150288 127 17417258619494473073 550186 7 18128268963457043630 581034 39 18261690198272309812 6287921 2 18189353294026825863 6609424 69 14959693661740795765 6679774 75 13502205013830962994 6700243 42 16973410257155041422 7288768 16 18113908126233333675 9980921 221 18194145086624578660 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.83 11.46 7.63 1.8 16.1 1.87 1.28 -11.61 -1.37 -3.24 -1.19 -2.11 -2.07 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1300.208 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 23 2 56 11 22 30 66 13 43 45 55 28 49 61 26 41 47 19 62 36 76 52 4 33 35 59 5 20 50 37 27 31 7 10 16 65 34 6 64 53 69 3 15 51 77 29 21 60 14 67 8 32 54 18 12 46 63 74 39 73 25 9 38 40 17 68 48 71 44 57 78 42 70 75 24 58 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.33 10 0.14 11 -0.14 13 0.08 14 -0.15 15 0.1 16 -0.14 17 0.41 18 -0.15 19 -0.15 2 -0.08 21 0.05 22 0.33 23 0.05 24 -0.15 25 -0.15 26 0.18 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 0.34 31 1.16 32 0.66 37 0.15 4 -0.34 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.34 50 0.15 51 0.15 54 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 20 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 32 anion 5 2 9 16 21 22 rings 6 11 13 14 15 18 19 rings 6 23 24 25 27 28 29 rings 32 0 0 0 0 0 0 0 1 1