60191441 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 8 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 29 29 31 31 32 32 33 34 34 35 36 36 36 13 48 14 18 33 36 8 10 14 11 15 18 18 29 60 9 11 37 10 12 38 13 39 40 41 16 17 42 43 15 44 45 19 46 20 47 22 49 22 50 23 24 27 51 28 26 52 53 25 54 55 26 56 57 58 59 30 61 62 30 31 32 33 63 34 64 35 35 65 66 67 68 69 1 1 2 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 11 9 37 2 1 9 8 12 10 38 2 1 10 5 13 9 39 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 -0.5561 1.8914 2.7619 8.5087 1.0664 2.2404 4.2763 0.8172 -0.5571 0.0199 0.9036 -1.8313 0.5427 1.8062 2.5795 -2.636 -2.1769 3.0841 -3.7864 -3.3274 -7.4528 -4.1323 -7.3799 -8.7116 -8.6469 -7.7797 -7.51 -5.3105 5.3188 -6.3001 6.4136 5.2509 7.4405 6.2779 7.3728 9.5219 1.4848 -0.7104 -0.5735 0.1851 0.7509 1.1033 1.1953 3.6369 2.397 -2.3743 -1.5629 -0.1888 -4.4032 -3.5807 -6.582 -8.0954 -6.3848 -8.7506 -9.6133 -9.6474 -8.1852 -6.8896 -8.3126 4.4182 -7.6185 -8.3906 6.4737 4.4508 6.2273 8.1349 9.1365 10.0033 10.2936 6.1729 3.4403 -1.0343 -2.5599 3.0714 0.6311 -0.5511 2.2803 2.9826 4.0335 0.8176 2.2053 5.3161 2.7515 1.4482 1.6366 2.071 -0.3747 0.9335 1.368 -2.7048 0.7994 -2.8153 -3.5032 -4.6985 -4.2596 -1.2699 0.0788 -1.4696 -0.5287 -1.564 -2.2778 -2.4667 -3.1804 -3.2749 -3.5046 2.5628 3.4349 4.2481 0.51 0.1847 5.1489 5.8358 1.727 0.8297 1.733 2.4767 6.9927 0.495 1.2668 -3.2145 -2.1348 -2.591 -3.8126 -2.9149 -5.0053 -5.5575 -4.8964 -4.3469 -0.0238 -1.2619 -0.758 -0.9371 -2.258 -3.8074 -3.9962 -4.5298 -3.2516 -3.4455 -0.9028 2.3487 -1.5243 1.3151 0.2364 0.0016 0.1733 -0.952 -0.9875 -0.0176 -0.5816 -0.5909 -0.6157 1.3348 1.1851 -1.5782 0.7538 -0.5335 -1.2207 1.1112 0.6802 0.124 -0.8395 1.0043 0.0584 -1.1228 1.1742 0.4903 -0.1068 0.7977 0.7524 -1.2416 0.4767 -1.5172 -0.6581 0.9728 -1.7764 -1.9819 0.8772 0.1849 -1.4603 -1.5417 0.0939 1.1463 2.07 -2.6284 1.5507 -1.2749 -2.0016 2.1639 1.1167 -1.3177 -1.2362 2.0533 0.7939 -0.263 0.5587 -1.185 -2.0749 1.0272 2.2652 0.7676 1.639 -1.9667 -2.4029 -0.9328 0.9834 0.0221 1.7473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039672D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.2951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18259985959914411882 10258705 36 17984712104446898830 11059845 2 17772775792326894377 11135609 127 9294747341848849665 117089 54 18410580586886034871 13631057 29 18043532720761840168 13782708 43 18409166619395896169 13974486 7 18335976540829782266 14068700 675 18041850506341575916 14359421 15 17749105582976076723 15064981 113 14129055894250586010 15152005 1 18413110567479336895 15152005 304 18338531797616226319 15347591 1 18411420631356194089 15773216 30 18117004479911286836 16990366 60 18409450293000626370 17492 89 18411421756790392049 19303781 99 18341323479445581575 19841028 212 18339928220690948859 20691028 202 9727340321339984978 20775438 99 17829045756245637267 21130935 74 18198347454588667747 21792938 169 18122617512123901860 21867126 195 18410853274428639026 22002106 203 18410850001489486371 22899556 10 16901310370527079576 22899556 105 18337126600913394244 23569914 152 11964212010674867224 23569914 2 13770493208667314734 23729417 116 18262239928285525237 25242607 90 18411698790074288083 255183 451 18409172133707214597 2747138 104 18128819651753529574 393628 194 10231743488475419443 406291 66 18409731785669331291 50009960 94 18342739650490774351 5718773 13 18409731777010331151 5937810 71 11241968158232508431 9555976 147 17631756936637504633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.44 28.11 7.97 1.52 4.63 4.55 -0.11 -63.5 -5.79 2.46 1.06 -0.43 0.17 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1504.641 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 70 41 30 21 77 46 47 52 53 87 64 29 85 92 86 35 49 17 54 78 73 39 84 19 45 81 37 89 83 62 72 79 57 56 95 96 91 58 68 97 42 24 93 33 67 27 14 75 71 59 82 10 94 23 20 90 65 8 43 12 66 61 50 88 38 69 13 51 25 9 31 60 36 6 44 40 28 76 26 18 16 22 48 5 15 34 55 63 80 74 32 7 2 11 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings 36 3 3 0 0 0 0 0 1 4