71221880 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 8 8 8 8 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 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 7 15 13 19 15 19 6 7 8 9 10 24 25 26 27 28 29 30 31 32 33 34 35 36 12 13 14 37 16 38 39 40 41 42 43 44 17 45 46 47 18 20 19 21 22 48 23 49 23 50 51 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 11 12 13 14 37 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 1.138 -1.371 0.8568 -0.5546 0.8385 2.2484 0.7928 0.3913 -0.1524 3.3755 -3.5456 -4.8924 -2.5828 -2.894 1.1305 -5.6597 1.5061 0.7577 -0.4238 2.6326 1.1355 3.0106 2.2621 2.5152 2.2171 -0.2214 1.4732 1.0054 0.4557 -0.6477 0.1322 -0.1897 -1.1671 3.1988 3.5133 4.3179 -3.7366 -4.7301 -5.5211 -3.041 -2.3444 -1.9787 -3.5708 -2.6398 -5.7812 -5.1572 -6.657 3.2251 0.5604 3.8878 2.5562 -0.8368 1.1575 0.0557 0.941 -3.1745 -3.2805 -2.1279 -4.5347 -2.7622 -3.6808 0.3884 -0.2648 0.4999 -0.402 0.1684 0.4874 1.4594 2.0007 1.3217 2.1327 3.2154 3.3474 3.8887 -2.321 -4.0117 -2.0846 -2.4075 -4.8411 -5.3199 -4.4945 -1.8118 -3.5167 -2.652 -4.6613 -2.947 -3.74 1.4007 -1.2971 -0.3174 1.0877 -0.4974 0.0859 -0.4755 -1.4188 1.5421 0.4268 0.052 1.7206 3.6492 3.8715 4.8345 0.247 -0.0531 2.3502 -2.1945 -0.4022 -1.0453 0.7319 0.1623 -1.512 -0.101 0.751 0.3849 -0.4387 1.8914 1.1655 -0.6928 0.5356 -0.5093 -1.0253 1.0085 -1.0817 0.4362 -0.6088 -1.5068 -1.8639 1.1492 1.5449 1.0154 -0.5991 0.5096 -1.9754 -2.3061 -1.1141 0.3491 0.6979 -0.656 1.1313 0.0516 1.2824 -1.241 -0.8256 2.2398 2.7495 1.5738 -0.4268 -1.6624 -0.8141 1.8212 -1.8958 0.8041 -1.0542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EC27800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.4612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12788726 201 17181663866344759251 133893 2 18199488613833876315 13533116 47 18272367560833616993 13540713 5 17177416951761103872 14617773 55 17108741493600887104 17138139 8 17267190933722895815 20600515 1 17196025743240912821 20645477 70 18334287678769177317 22620623 9 17257963883313071452 23557571 272 17330837916321618622 23559900 14 18337665305470181217 25147074 1 17104514941319616580 3060560 45 18409729590455181164 35225 105 17484522596338314779 6438718 38 17255144743629900225 6443956 14 18265336101699892701 81228 2 17114074691973559952 8272917 22 18410290320454024341 84936 31 18341609317417591177 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 449.85 6.61 6.05 1.62 11.87 5.44 0.2 -3.28 0.56 -7.69 -1.61 0.22 -0.12 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 906.378 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 264.9 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 57 69 33 65 56 59 62 75 73 40 43 23 42 77 84 21 70 26 17 58 85 55 27 86 48 51 83 67 30 66 9 22 79 78 11 8 34 12 71 80 29 49 64 20 38 82 52 6 41 2 37 72 19 18 3 61 60 32 5 63 44 31 76 68 39 81 46 16 36 35 15 53 45 47 54 50 4 74 14 25 24 10 13 7 28 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.43 13 0.28 15 0.63 17 0.09 18 0.09 19 0.63 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 4 -0.57 48 0.15 49 0.15 50 0.15 51 0.15 7 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 10 hydrophobe 1 14 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 8 9 hydrophobe 6 17 18 20 21 22 23 rings 23 1 0 1 0 0 0 0 1 1