60184968 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 8 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 16 17 17 17 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 30 30 31 31 32 33 34 34 34 18 23 59 29 34 9 10 17 11 14 18 13 19 25 32 33 9 10 11 12 35 36 37 38 39 40 13 15 14 23 41 19 24 20 21 22 42 26 43 44 20 27 45 46 22 47 48 49 50 51 52 28 53 54 55 56 30 31 29 57 29 58 32 60 33 61 62 63 64 65 66 2 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 2 1 1 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 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 14 5 13 23 41 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 -2.01 0.1937 6.1365 -0.7069 -0.9429 2.631 -2.9171 -0.2768 -0.3475 -1.111 -1.0031 1.1309 1.3536 0.402 2.3028 -4.5144 -1.8444 -2.0668 3.2344 -3.4161 -5.8915 -5.0767 0.8598 2.6973 3.25 -2.2196 4.5279 3.9882 4.8889 -1.4583 -3.329 -1.8456 -3.6326 7.0132 0.5841 -1.1171 -2.1838 -0.7776 -0.5066 -2.0285 0.3142 -4.4589 -1.5867 -2.7212 -3.4868 -3.5053 -6.0475 -6.7348 -5.3696 -4.6877 0.6296 1.9333 2.0213 3.9277 2.4958 3.8033 5.1898 4.2817 0.4916 -0.5868 -3.9452 -1.2853 -4.4876 7.237 6.6324 7.96 -3.7663 -5.2376 1.6211 1.8943 -2.4245 -1.78 5.5762 -0.1825 0.914 0.8058 -1.4777 -0.497 -1.7536 -2.8992 0.2829 -3.2134 2.7043 -2.9786 -0.5558 -2.5758 -2.6204 -2.504 -4.068 1.6045 -2.8947 3.7096 -0.1373 2.0346 1.175 4.8607 3.4906 5.7546 4.4458 0.6924 1.1325 0.7372 0.5759 0.9399 -1.9507 -1.2676 -3.2358 -4.2957 3.2631 2.1007 -2.9002 -1.4849 -1.7221 -3.3002 -3.1077 -1.527 -3.9082 -4.2585 2.3025 -3.3906 -3.5942 -2.5163 -0.8466 3.0554 -5.9677 5.0628 2.6041 6.6676 4.322 -0.1604 0.3818 1.2129 -1.1929 0.3935 -0.6193 1.1614 0.3795 -0.4732 -1.4542 1.1129 2.2011 0.2557 1.5192 0.5217 0.011 -0.0429 0.3546 -0.4778 1.5622 -0.2445 -0.274 0.2942 -0.4199 -1.6746 0.829 0.6513 -1.1613 0.5062 -0.6097 0.3203 -0.3003 0.3361 -0.3029 -0.6492 -1.2597 -1.2537 2.7328 2.9655 0.2274 -0.7795 2.3746 1.8282 -1.0832 -0.4894 2.4727 1.8372 1.3383 0.2562 0.1649 -0.4286 -2.5249 -1.9338 1.8875 0.7503 1.134 -0.4621 -1.5241 -2.025 -1.0896 0.5532 0.9625 0.9494 -0.1991 -0.8221 -1.9162 -0.6037 -2.2326 -1.4318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396598800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.5781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.081 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18410011052414991629 10675989 125 18337947990847201186 10930396 42 17908954924352758360 12788726 201 18335695087326881498 140371 6 17837220633181275603 14040222 75 17616760735684293697 14289585 56 17986937730259325071 14294032 229 18339372889308254440 14508225 48 18196938987575872977 15198563 99 18410578422243689037 15210252 30 17979068606942977097 15219462 58 17679334920972424459 15406563 228 17687730650291074343 15439362 3 17977102354247098044 15444296 9 17988659496527340767 15484559 13 17116070288635260599 16087824 20 18412549817323474681 16628084 112 18411421713181381594 16988056 13 17979054301135070533 17899979 129 17616257979297190444 20642791 105 18340189805415454386 20642791 239 17615982439800914680 20775438 99 17839712934078632869 21285901 2 17845386585908699894 21641784 216 18266476457981435269 21792965 270 17543357510521128585 23559900 14 17626384880688447898 266924 87 18411419509620234262 283562 15 18412832403515378530 376196 1 17537169042363384000 4066623 53 18196914777166835933 4353968 344 18413673513843737422 4394409 98 16604640748336563788 46194498 28 16820806319468743261 46939830 39 17898851515820160605 6677587 24 16885789750072189093 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.17 10.76 8.77 1.41 9.6 7.52 0.19 -0.2 -6.1 -12.37 -2.25 -0.55 0.36 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1446.345 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 360.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 27 19 15 25 29 22 18 2 30 6 17 21 26 24 23 13 4 14 28 12 8 9 20 5 3 10 11 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.57 10 0.21 11 0.3 12 -0.16 13 -0.33 14 0.48 16 -0.19 17 0.41 18 0.57 19 -0.15 2 -0.68 20 0.16 21 -0.2 22 -0.2 23 0.28 24 -0.15 25 0.26 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.16 33 0.16 34 0.28 4 -0.69 42 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 53 0.15 57 0.15 58 0.15 59 0.4 6 0.05 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 12 13 15 19 rings 6 15 19 24 27 28 29 rings 6 5 8 11 12 13 14 rings 6 7 26 30 31 32 33 rings 34 1 1 0 0 0 0 0 1 1