70946837 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 8 8 8 8 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 17 17 9 15 8 16 32 17 33 8 10 11 7 8 16 14 18 19 12 13 12 20 13 21 22 23 24 25 26 17 27 28 29 30 31 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 16 3 29 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 3.4064 -2.4148 -3.6595 6.165 -0.6348 -3.0958 -4.4473 -2.076 2.0812 -0.093 0.1815 1.265 1.5394 -5.3632 4.2892 -2.7928 5.6493 -4.9261 -4.333 -0.715 -0.2317 1.6818 2.1336 -5.5274 -6.3383 -4.9513 3.9339 4.3759 -1.8476 6.3477 5.5673 -3.1928 7.0339 -0.4554 2.0067 -2.4657 -0.9224 0.492 -0.2657 0.0445 0.8285 -0.1446 -0.2879 0.9537 -0.6062 0.6354 0.7233 0.4873 -1.4131 0.3896 -0.8763 0.6812 -0.6498 1.5556 -1.2129 0.9912 0.0883 0.9247 1.6776 1.518 0.2429 -1.6367 1.1097 0.5648 -3.1634 -0.9527 -0.0921 -0.1978 0.6479 0.0403 -0.1244 -0.1006 -0.6893 -0.1354 -0.1025 -1.1462 0.9081 -1.1353 0.9191 0.3197 0.5143 0.5236 -0.1494 -1.0443 -1.575 -1.9608 1.7134 -1.9346 1.7556 1.1969 -0.1356 0.663 0.3926 1.5792 0.9992 0.287 -1.2267 1.1403 -0.3954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043A901500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.8502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18201427087019238819 11045977 3 18341610464411041352 11401426 45 14562529583151668372 12236239 1 16950280693669864897 124424 183 18272649065131332507 13167823 11 18260263036933450210 13288520 33 18259985976428498726 13675066 3 18131345324367278928 13760787 19 18187359917978800970 13862211 1 17418087715996885974 14251764 18 18059859459317251313 14341114 176 18408044013565790088 15375358 24 18201721743403574671 17834072 33 17822014241899368948 17834076 25 18410011031235456469 18186145 218 13768208349735450647 200 152 16702297954107403821 20279233 1 18273220802661811543 20645477 70 17131275636609074086 20681677 155 17894347783159137915 21682296 61 17202498697454197518 23035841 295 18187082845306586954 23402539 116 18186236251201660127 23402655 69 13190324774142051207 23557571 272 18341052917453320436 23559900 14 18335696182754518872 26918003 58 18343302569608647610 5104073 3 18339642355455672536 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 326.37 11.85 1.46 0.96 9.72 0.36 0.07 1.06 -0.66 -1.49 -0.28 -0.11 0.09 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 667.083 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 187.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 60 74 59 34 64 66 41 20 5 30 55 10 72 57 37 45 44 62 32 65 4 15 23 67 26 52 38 33 71 39 19 73 63 13 3 29 40 31 8 50 47 42 56 21 49 27 43 22 14 58 6 54 70 51 68 35 2 12 18 69 48 61 7 46 36 53 25 17 24 16 9 28 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.28 16 -0.07 17 0.28 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 29 0.15 3 -0.53 32 0.45 33 0.4 4 -0.68 5 0.09 6 -0.12 7 0.14 8 0.47 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 4 donor 6 5 9 10 11 12 13 rings 17 0 0 0 1 0 1 0 1 3