68301546 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 11 39 10 5 7 10 9 18 19 6 8 11 12 13 23 24 9 25 14 15 15 14 26 16 17 27 28 20 29 21 30 31 32 33 34 35 36 22 37 22 38 40 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 2.92 -1.2267 -0.3093 1.8766 0.7868 1.88 -1.4363 0.8019 1.883 -0.328 1.8466 2.9684 -2.3504 2.9676 0.8254 -2.5776 -2.9726 2.9991 0.744 -3.4271 -3.8219 -4.0492 -1.0698 -2.031 -0.003 3.8321 3.8371 0.7982 -2.1254 -2.8158 3.9214 3.142 2.8454 -0.172 0.5972 0.8895 -3.6087 -4.3081 2.7741 -4.712 3.1098 3.3842 1.2559 -3.1026 0.4587 1.0848 0.6002 -0.9385 -1.704 2.6443 2.5444 0.2967 -0.0698 -1.0864 3.2659 -1.4435 0.6819 -3.9052 -3.7569 -2.0657 0.0599 -1.3139 -0.0788 1.3438 -1.4288 0.751 -1.6324 4.3441 -2.0432 1.7538 -3.6154 -3.8219 -4.9691 -3.6028 -3.4052 -4.8412 -3.1344 0.6454 4.0704 -1.7979 1.141 -1.0722 -0.8045 -0.2467 -0.3315 0.3035 -1.4634 -0.5013 -0.0659 -0.6702 0.4874 0.72 -0.4786 0.5395 0.021 -0.5603 0.5181 0.1967 -0.8715 0.3547 1.433 1.3513 -2.2425 -2.0095 -1.0226 1.2007 0.8916 0.1432 -1.3452 0.5941 -0.3191 1.2798 -0.0161 -0.291 -1.8988 -0.9352 0.2873 2.2079 1.1892 2.0627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041232EA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.3267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17766001979326792232 10493431 412 17763459921581730232 1100329 8 17042601492623299581 114674 6 18114752619804464251 11582403 64 15950680699868164693 12506688 2 18336832978750603210 12553582 1 18267868289415494686 12788726 201 17114932298078909682 13140716 1 18267860764954025698 13533116 47 18411147948398357227 14178342 30 18194688287774507747 14223421 5 18410291406616455033 14251757 5 17547314210578313094 14363568 33 18340783584581107926 14790565 3 18265905842071137556 14844126 61 17615112300791474690 14863182 85 17973178497340836293 15309172 13 18049999197214979493 15422964 175 18333736814484338349 16945 1 18339908343102105516 19591789 44 18338514270106606348 20028762 73 17768247169460570478 20739085 24 18263367052162652460 21197605 99 17180822164820558707 2255824 54 18046923841854358245 2334 1 18121768697810435780 23558518 356 16325405919276363324 25147074 1 16674137554308271036 2748010 2 18264183942125957036 3084891 72 16969690101825596838 352729 6 17330556440985750646 3737641 26 18338814307742449414 3797600 57 17272024334881843707 392239 28 16906090509901331667 445580 42 17325765881825048890 458136 41 18265345073738815860 6287921 2 18197793286841670091 7097593 13 18341908376470336331 81228 2 17260452683732382304 8809292 202 17618494381615176334 9709674 26 18192699056048397575 9981440 41 17477706526115844584 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 431.05 6.11 5.01 1.17 4.23 0.82 0.04 2.93 2.86 -4.08 -0.55 0.66 -0.19 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 936.651 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 235 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 3 12 7 5 11 10 9 8 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.53 10 0.62 11 0.05 12 -0.15 13 -0.14 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.37 19 0.37 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 37 0.15 38 0.15 39 0.45 4 -0.84 40 0.15 5 0.12 6 0.03 7 0.44 8 -0.15 9 0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 2 acceptor 1 4 cation 6 13 16 17 20 21 22 rings 6 3 5 6 10 11 15 rings 6 5 6 8 9 12 14 rings 22 0 0 0 0 0 0 0 1 3