16742591 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 8 8 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 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 8 8 8 8 9 9 10 11 11 11 11 12 12 13 13 14 15 15 16 16 16 16 17 18 18 19 19 19 20 20 21 21 22 50 22 4 6 23 24 13 25 26 7 9 27 28 7 29 30 10 12 31 32 10 33 34 14 15 35 36 14 37 18 38 39 17 40 17 19 41 42 43 20 44 45 46 47 21 48 22 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 6 3 29 7 5 30 1 1 9 5 33 10 8 34 1 1 12 8 37 14 11 39 1 1 13 4 38 18 44 20 2 1 15 11 40 17 16 43 1 1 20 18 48 21 49 22 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 6.6543 5.8904 -0.9873 0.3705 -3.4537 -2.1224 -3.2259 -4.6862 -4.8927 -5.4491 -1.7266 -4.2222 1.5234 -2.9673 -0.7217 1.2482 0.6048 2.5339 1.5197 3.6685 4.6684 5.773 -1.1756 -0.9132 0.364 0.5206 -3.1006 -2.8508 -2.0487 -3.9838 -3.8848 -5.3702 -5.5457 -6.5065 -1.9418 -1.3322 -5.003 1.5173 -2.8257 -1.0883 2.1964 0.6437 1.2622 2.5183 2.0138 2.1767 0.5962 3.6834 4.6897 7.4129 -0.0828 -0.876 2.1463 2.8562 1.4034 3.0928 2.7651 -1.0157 0.9598 -0.0855 -2.1069 -2.2345 1.9128 -2.6997 -1.7548 -2.1661 -1.7816 1.7869 -3.6609 0.9023 0.7907 -0.1515 1.6316 1.3827 3.5705 3.4487 1.4326 0.6431 4.098 3.5278 -0.4943 -1.3456 1.5574 -0.2878 -1.2052 -2.847 -2.8162 1.3207 -3.6203 -1.4213 -1.6271 -1.8561 -1.5061 2.3917 -3.915 -3.976 -4.2452 0.3049 1.3739 -0.6919 -1.4192 0.5789 0.6756 0.7501 -0.8661 0.4108 -0.2772 0.6154 -0.9166 -0.2827 0.3711 -0.1285 0.9572 -0.2295 -0.6867 0.8091 -0.4896 0.0829 0.8698 0.2273 -0.6575 -0.3946 1.626 -0.1057 1.5835 -0.1619 -1.9055 -0.37 0.8179 -0.4374 1.1429 1.4082 -1.5513 -0.4344 0.9496 1.0749 -0.6173 1.8692 -0.7946 -1.6549 0.9025 1.6686 -1.3099 -0.8218 1.8132 0.0517 0.8064 1.1363 -1.5722 -1.2929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF78BF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.9557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18271816691990157982 11578080 2 17169813502278204863 12645989 146 18128818740614445047 13402501 40 18341895225175058669 13941206 138 18040434373629173258 14251740 79 18411423924941203233 14251757 17 18201730517726413454 14251757 5 18263086672486543802 14289585 56 17240478075007996268 14617045 38 18408887335127034009 14931854 50 18339351973196837741 15183329 4 18410856577289417038 17627616 140 18191023413276372642 19591789 44 18195241350707867267 21279426 13 18412261770055017740 23559900 14 18340476885193370553 3014063 31 18412825819525361016 373842 8 18267015051666320842 59755656 215 18412829070926685958 6437827 68 18411700984828592420 9862886 166 18412826910800982132 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.01 13.26 4.52 1.02 13.17 0.56 0.06 0.64 3.93 -2.38 -1.1 0.4 -0.02 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 841.751 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 267.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 86 70 101 79 104 46 44 25 85 65 69 33 95 42 10 32 87 13 48 51 43 45 107 12 71 30 90 93 50 110 89 60 82 21 68 96 83 15 14 100 106 55 76 28 17 56 26 103 40 99 3 61 18 53 97 58 11 34 49 81 73 38 94 2 41 66 109 74 6 47 67 59 57 27 62 31 80 22 9 19 111 64 72 78 16 37 36 84 8 105 24 75 29 91 23 102 39 77 63 35 7 54 88 20 98 4 5 52 108 92 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.65 10 -0.29 11 0.28 12 -0.29 13 -0.29 14 -0.29 15 -0.29 16 0.14 17 -0.29 18 -0.15 2 -0.57 20 -0.15 21 -0.14 22 0.71 29 0.15 3 0.14 30 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 0.28 50 0.5 6 -0.29 7 -0.29 8 0.28 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 22 anion 4 3 4 6 13 hydrophobe 22 0 0 0 6 6 0 0 1 1