70633554 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 14 8 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 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 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 25 27 2 15 16 18 17 11 14 12 51 13 52 14 23 24 24 25 23 27 26 27 26 55 56 12 17 28 13 29 14 30 31 19 20 32 21 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 25 53 26 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 1 2 1 11 3 12 17 28 1 1 12 4 13 11 29 2 1 13 5 12 14 30 1 1 14 3 6 13 31 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 3.2313 2.2181 -0.2638 0.0245 -1.1518 -2.5875 -4.6106 -1.2491 -2.6374 -5.0094 0.8089 0.1657 -1.2171 -1.522 4.9792 3.3004 1.6838 2.5936 5.4781 5.1457 1.9331 3.9204 -2.404 -3.9287 -3.6701 -3.7645 -1.4669 1.3853 0.7455 -1.9751 -1.8818 5.6367 3.9478 1.0825 2.4875 1.6136 3.2781 2.4934 6.5204 5.4351 4.8836 6.1899 4.8886 4.5344 2.0314 1.4861 1.2287 4.027 4.9184 3.2999 0.9193 -0.8978 -4.3475 -0.5876 -5.8521 -5.0519 -0.8554 0.3271 1.4728 4.5355 1.9888 0.9669 0.0309 -0.9248 -2.8929 -2.8762 2.2559 3.3705 2.8324 2.022 -0.1997 -2.3597 1.3227 -1.4173 0.613 0.6238 -2.7311 -3.5884 -0.3253 1.1328 -0.8885 -2.224 -2.2118 2.6501 3.6379 3.6025 2.6694 -1.0722 -2.0889 0.8458 1.9029 -1.8906 -2.1415 -0.5745 0.9177 0.0288 1.522 0.9373 0.0451 1.5313 -3.5636 -1.8917 -3.0393 -4.4075 -3.3745 -3.9572 4.8429 2.5439 2.0741 -2.779 -2.3795 -3.8472 0.0871 -0.542 -1.0727 -0.4962 1.7628 -0.471 -0.4611 0.257 0.6515 0.3363 -0.5118 0.3135 0.6188 -0.6406 0.3182 -1.0401 0.3131 1.7687 -0.8836 1.602 -1.6286 -0.3623 -0.0691 -0.6944 -0.0694 0.3088 0.6051 -1.3567 1.2023 0.7929 -1.4504 0.4159 -1.8835 1.0951 0.7783 1.667 2.2202 2.4586 -0.7371 -1.8097 -1.0327 1.7177 2.4955 1.5963 -2.3343 -2.1734 -0.8486 -1.0827 0.0357 0.4623 -0.7208 2.5196 -1.0229 0.8887 0.0808 0.6144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435C85200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.6115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18060410297019929152 10498660 4 18335983077922097034 10616163 171 18412266112625689142 11578080 2 14547643235426217297 12553582 1 18338536191013237964 12788726 201 18266733593500006496 13402501 40 18411417327887416334 13631057 29 18410296934640025412 138480 1 15023023319149313397 13911882 115 18202002106226732166 140371 6 18410859849791161876 14081887 123 18338507565599438376 14363568 33 17904784506127272802 14790565 3 17762341314761626985 14866123 147 17908709428016151393 15352361 1 18410011056673054783 15927050 60 17259626366712074300 17909252 39 18200043837547957070 20028762 73 15887449160745488907 20600515 1 18113053839694286534 20775530 9 18265329684944970923 21033648 29 17632003230229006931 22113638 7 18197494232621560118 23557571 272 18408888447128256202 23559900 14 18339072808438284649 3004659 81 18113337544086006220 314173 41 18335139816790685849 335352 9 18335980952693526973 463206 1 18052257589872445183 5309563 4 18340771562666836311 57527585 103 17678488391455108698 6004065 56 18199732804167913439 7399639 24 18272920632035359450 9709674 26 18269273457165496454 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 525.48 10.24 4.73 1.27 3.05 1.25 0.23 -5.59 0.21 -1.44 -0.27 0.99 -0.13 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1081.065 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 307.7 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 82 51 89 86 83 26 36 61 56 30 5 17 52 80 31 77 45 58 87 84 6 20 88 27 38 32 79 40 16 12 21 66 57 85 43 13 54 41 67 15 81 55 44 74 50 46 18 68 42 69 29 24 39 63 11 48 49 19 59 70 37 4 22 64 65 60 53 34 7 47 62 71 75 35 23 72 76 9 78 25 14 28 33 10 73 2 8 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 0.54 10 -0.9 11 0.28 12 0.28 13 0.28 14 0.54 15 -0.08 16 -0.08 17 0.28 18 -0.08 2 -0.58 23 0.11 24 0.04 25 0.23 26 0.41 27 0.47 3 -0.56 4 -0.68 5 -0.68 51 0.4 52 0.4 53 0.15 54 0.15 55 0.4 56 0.4 6 0.05 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 15 19 20 hydrophobe 3 16 21 22 hydrophobe 3 6 7 24 cation 3 6 8 23 cation 3 8 9 27 cation 5 3 11 12 13 14 rings 5 6 7 23 24 25 rings 6 8 9 23 25 26 27 rings 27 4 4 0 0 0 0 0 1 3