68828416 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 13 14 14 16 16 17 18 18 18 19 19 19 20 20 21 22 22 23 11 15 6 8 12 13 15 28 21 23 7 11 9 10 9 14 24 20 21 15 16 25 18 19 26 17 27 17 29 30 31 32 33 34 35 36 22 37 38 23 39 40 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 -0.3991 2.0795 -2.1276 0.574 3.1325 -0.7778 -0.2039 -2.4108 -1.2326 1.1972 -0.1238 -3.1019 1.4446 -3.7659 0.9869 -4.3775 -4.7085 0.6508 2.1927 1.9718 1.8198 3.3261 3.8534 -1.1306 -2.8019 2.1816 -4.0271 -0.3731 -5.1677 -5.7456 1.3095 0.1302 -0.1066 2.8706 2.7895 1.4988 1.5378 1.2742 3.9495 4.9044 0.7447 1.448 -0.2652 2.4117 -2.2916 -0.2857 -1.303 -1.279 -1.9302 -1.6163 0.6209 0.592 3.3991 -1.431 1.5491 0.4447 -0.605 4.632 2.8011 -1.5591 -1.9846 -1.8678 -2.2249 -2.7663 1.3601 3.6978 -2.2098 2.3344 1.0872 -0.7033 5.3996 5.0649 4.3841 3.5357 1.9362 2.4594 -1.2723 -2.0578 -1.8286 -2.4745 -2.6002 -1.4633 -0.2196 0.0603 -1.0715 -0.4887 0.2431 0.6905 0.9874 0.2103 -1.3902 -0.7319 0.6544 1.1047 -0.9289 -0.3383 0.6114 1.0682 1.8388 1.3636 -0.9714 1.3008 0.0704 1.6666 -1.4338 -0.1011 1.813 0.4203 -0.7071 0.9133 1.4873 0.2069 1.8203 2.2856 1.529 2.615 2.3183 -1.908 2.1867 -0.0321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A3D0000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.7668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18050010982610897785 11578080 2 16516226505642696566 11680986 33 17822866397707713275 12716301 132 16589961873009778405 12788726 201 18122633756006109074 13134695 92 18341328920540787167 13140716 1 18113631084021652651 13294875 104 18196944476791880124 133893 2 17974816722464033830 14178342 30 17684090566660428955 14866123 147 16752689357534615619 14955137 171 18341343227014195934 15230672 131 17759245485941226756 16945 1 17827073227705271991 17804303 29 18113904823551318231 17980427 23 17489311828491656313 17980427 26 18055631977993690973 20510252 161 17900533480742353042 20600515 1 18189051993306892894 20691752 17 16660640782566860235 20905425 154 18189353413911415950 21033648 29 17488162813255709371 21041028 32 18340207375578093864 21731228 192 17690274232723691464 22182313 1 17604692478888219191 23419403 2 18117531025246464652 23557571 272 18121214278026613166 23559900 14 17821732784261114059 2748010 2 17895190043536860207 35225 105 17189270296417853192 5104073 3 18263660588446488651 56638632 10 17768503312804507032 5895379 119 17128766525568812865 69474 34 18337939139156597914 7364860 26 18339087093578067215 81228 2 17831591868207931766 84936 31 18130216172685078538 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 446.65 6.6 4.35 1.68 5.89 5.77 0.43 -3.69 -1.38 -4.62 -1.82 -0.58 0.42 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 973.505 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 35 18 23 22 29 40 39 36 26 28 14 24 34 4 25 21 30 3 32 11 27 8 13 17 37 20 2 38 16 9 33 5 31 7 12 19 6 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.05 11 0.65 12 -0.18 13 0.3 14 -0.11 15 0.63 16 -0.15 17 -0.15 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 0.16 24 0.15 25 0.15 27 0.15 28 0.37 29 0.15 3 0.33 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 5 -0.62 6 -0.24 7 -0.05 8 -0.2 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 3 13 18 19 hydrophobe 5 3 6 7 8 9 rings 6 3 8 12 14 16 17 rings 6 5 10 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 2