69951209 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 70 9 8 8 8 7 7 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 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 23 23 24 24 26 26 26 27 27 27 28 28 29 30 31 31 32 32 33 35 35 35 36 36 36 25 21 33 35 34 36 13 14 17 15 20 22 22 28 22 29 29 63 64 11 12 15 16 13 37 38 14 39 40 41 42 43 44 45 46 18 19 21 47 48 23 49 24 50 51 52 53 26 25 54 25 55 27 56 57 58 59 60 30 31 30 32 33 61 34 62 34 65 66 67 68 69 70 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1.7386 -6.9752 5.7061 6.2128 -4.6686 -0.4286 1.591 0.8896 2.2246 -1.8773 -2.6746 -2.9509 -3.727 -3.9726 -1.0409 -0.8934 -5.6755 -0.113 -0.7844 -1.0508 -6.6893 0.7406 0.7763 0.1049 0.8852 -7.3332 -8.3142 2.7125 2.0226 2.981 3.6488 4.157 4.8207 5.0754 5.5282 7.3533 -3.211 -2.034 -2.4862 -3.4933 -4.2666 -3.2916 -3.4816 -4.6982 -0.304 -1.7039 -6.2487 -5.2253 -0.184 -1.2998 -0.3296 -1.3874 -1.9157 1.3837 0.2034 -7.8508 -6.538 -7.8183 -9.1286 -8.7509 3.467 4.3773 3.1652 1.4791 6.3093 5.6206 4.5524 8.1791 7.6485 7.1449 3.4424 -0.8641 1.4869 -0.0505 0.5024 -1.9478 -0.8105 -2.5582 -3.1671 -0.0041 -0.9692 0.7772 -0.25 1.4757 -0.8628 0.9335 1.1665 1.831 0.8837 -3.2748 0.1437 -1.7642 2.6785 1.731 2.6284 0.4486 -0.6237 -0.631 -2.3523 -1.4011 0.3315 -1.2046 0.5329 -0.2358 2.7999 -0.8219 -1.7066 -1.5357 1.5232 0.0888 -1.0258 0.4105 2.2488 1.9843 -0.2926 -1.2775 1.8991 1.6905 1.8998 0.1648 -4.0074 -3.6027 -3.2956 3.378 1.6811 1.4101 0.5389 -1.5955 -0.7314 -0.3673 0.9417 -1.784 -3.4744 -3.8208 3.444 2.7924 3.2015 -0.5572 -0.5985 -1.8911 1.2881 0.2028 -0.6499 1.6079 -0.4574 -1.6584 -1.3316 0.1718 2.0113 -1.4 -0.4755 -2.2108 0.3796 -1.3066 -2.3753 -0.6684 0.3693 -1.3973 0.7214 -1.7188 0.848 -0.9007 -0.7366 1.3822 0.6532 2.1916 2.6299 -0.6122 0.8694 0.5312 -0.9821 1.2758 -0.2469 0.8834 -0.1221 1.2338 -1.0893 0.2087 -2.8663 -2.8743 0.9373 1.1321 -0.7019 -1.9533 -2.9527 -3.1469 -0.2122 1.2201 -2.4788 1.3434 -2.098 -0.7297 -2.39 -1.3033 2.4626 2.1105 2.9391 2.7237 1.9058 3.6 -1.8656 2.1682 2.2243 2.2213 -0.535 0.9686 -0.4136 1.8996 0.2038 1.342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B5EE900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 144.1371 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18060419119937640477 10258939 38 17749388135704500617 10290309 65 18264481780838784423 10674148 151 17275111626616021692 10906281 52 17703794764170449012 1100329 8 18270387412821068740 12035758 1 18411982460095245393 12788726 201 17845930723858034864 13140716 1 18197486522933431836 13726171 33 17985829470120893216 13782708 43 16733261227515596835 14020679 6 18335703883826196171 14114211 68 18187945992748093004 14394314 77 18269547411966676216 14790565 3 18272088275325642636 14840074 17 18272932717408899701 14849402 71 18129388249441882449 14955137 171 18060146431329913583 15219462 58 15504586790765229181 15297060 5 17774994696584923986 1601671 61 18059850640989737495 16114785 44 14353458714494049558 17349148 13 10809624758050525836 19319366 153 18334284362759500002 20691752 17 18046314656883801180 20715895 44 17470983914370594364 21033648 29 15769479998168154487 21521721 280 18336833094905014208 22223350 30 18194662973459298882 24771293 8 17417519311213972416 3178227 256 18410863178585637953 350125 39 18270675506500658183 3680242 22 18340758296071781232 392239 28 18335414664917656578 4340502 62 18040720259516119355 70251023 43 18053960450037308966 9689198 14 15698005137203809235 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 691.08 16.96 3.17 2.17 16.44 0.02 -0.08 0.9 -12.98 -2.78 -0.06 2.19 -0.57 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1481.923 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 31 45 51 92 84 95 20 54 56 77 74 96 94 24 81 43 88 21 60 80 46 37 82 10 40 71 36 52 29 90 85 93 89 78 73 55 50 57 75 83 63 22 97 39 41 70 58 34 28 35 23 30 62 76 38 79 19 33 87 32 11 9 7 72 53 25 27 86 59 15 66 42 61 69 26 18 4 2 48 47 68 49 13 17 5 8 12 64 3 67 44 14 91 16 65 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.19 10 0.14 13 0.27 14 0.27 15 0.37 16 -0.14 17 0.33 18 -0.15 19 -0.15 2 -0.57 20 0.37 21 0.45 22 0.72 23 -0.15 24 -0.15 25 0.19 26 0.06 28 0.31 29 0.41 3 -0.36 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.28 36 0.28 4 -0.36 49 0.15 5 -0.81 50 0.15 54 0.15 55 0.15 6 -0.84 61 0.15 62 0.15 63 0.4 64 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 9 donor 4 6 7 8 22 cation 6 16 18 19 23 24 25 rings 6 28 30 31 32 33 34 rings 6 5 10 11 12 13 14 rings 6 7 8 22 28 29 30 rings 36 0 0 0 0 0 0 0 1 9