165077 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 8 8 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 1 1 18 14 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 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 20 20 18 52 18 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 12 31 32 18 33 34 11 13 35 36 14 37 38 15 39 17 40 41 20 42 43 16 44 19 45 46 19 47 48 49 50 51 1 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 8 39 15 16 44 3 1 17 13 47 19 16 48 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 5.7619 6.6657 2.7852 1.4209 2.8582 1.3569 4.2448 -0.025 4.3608 -4.0396 -4.2462 -1.1056 -3.6389 -4.7151 -2.1978 -3.28 -3.4294 5.7182 -3.5057 -4.9893 3.0128 3.5585 0.6609 1.1826 2.634 2.0964 1.6425 2.0953 5.0087 4.4628 0.0203 -0.2683 3.6115 4.1756 -3.2643 -4.9685 -4.9876 -3.3095 -0.9758 -2.713 -4.4116 -5.6303 -3.9572 -2.3311 -3.0557 -4.211 -3.1789 -3.7619 -5.7734 -5.3184 -4.0872 6.6391 3.6722 1.6639 -1.7674 -2.3443 -0.2435 -3.8719 0.2784 -4.4459 1.7955 1.6189 3.1327 -3.9562 1.0187 3.7756 -3.2981 -2.8144 -0.4712 2.3268 -1.3365 5.2667 -2.0565 -2.2197 -1.8908 -2.0443 0.0493 0.2165 -4.1786 -4.3117 -0.2051 -0.0057 -5.539 -4.2149 2.2822 2.0753 1.4139 1.1537 3.3396 3.6064 -4.1615 1.4972 1.2651 3.2775 3.6139 -3.1098 -3.0775 -3.332 -0.8613 -0.9819 5.4611 5.6719 5.8052 4.0436 0.1025 0.6741 -0.2315 -0.6235 -0.3578 -0.5199 0.0347 -0.8528 -0.1122 0.0512 0.159 0.0677 1.4042 -1.1481 -0.3485 0.572 1.45 0.2797 0.427 -1.028 0.8021 -0.8647 0.0234 -1.6514 -1.3905 0.283 0.4944 -1.2013 -0.5873 1.072 -0.7768 -1.8972 0.5226 -1.1554 -0.6969 -0.3011 0.941 0.478 1.1274 1.7471 2.1434 -1.4899 -1.9237 -1.4116 1.6128 0.3116 2.4351 -0.5676 -0.2894 -1.9898 -0.7211 0.3368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000284D500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.3027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18196936797943918024 10816530 23 18337104571050101793 10838868 217 18046888404463989424 11374522 34 18408606967656949885 12107183 9 18410848859898403114 133061 13 17970060050726971669 13773456 30 18265888069089933857 14223995 32 18338237060085181316 14251764 75 18128835057484716353 15322535 138 18410294704987593813 155225 5 18268432515322414344 16067690 210 17615103913083342650 1768 85 17978806606070952617 20621476 13 18050853221655487287 21049683 118 16591700111437340977 21388113 180 18265052436242596085 4487111 67 18339645641201008072 5047190 47 17038935145738321061 5312510 48 17472701326459409229 6475588 51 17689721187656808788 7808743 9 18199472249814066298 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 15.05 8.58 1.08 11.82 0.72 0.12 26.95 0.96 -4.39 -2.73 -1.18 0.22 3.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 738.639 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 73 24 7 60 91 12 74 6 51 18 27 71 86 55 9 33 79 53 66 54 16 77 15 14 64 19 93 82 75 23 56 85 10 3 62 11 50 26 57 2 38 31 37 65 92 28 43 35 40 39 44 70 88 20 29 32 87 72 48 67 78 81 21 49 34 13 76 84 42 89 41 58 22 80 8 90 17 46 36 69 47 63 83 30 68 45 25 5 52 4 59 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 18 anion 5 10 11 13 14 17 hydrophobe 20 0 0 0 2 0 2 1 1 1