65069773 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 16 8 8 7 7 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 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 17 17 18 18 19 12 14 13 31 13 7 8 9 12 15 7 8 10 20 21 22 23 24 11 12 25 13 26 27 28 29 30 15 16 17 18 32 19 33 19 34 35 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 4 11 12 25 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 -2.2561 5.2327 3.9426 1.4154 -1.2227 3.1856 2.6294 1.7128 0.2039 4.0908 0.0891 -1.015 4.3888 -3.1778 -2.4592 -4.4454 -3.032 -4.9893 -4.2935 3.6508 2.4956 3.1988 1.4955 1.2665 0.3432 3.6476 5.0481 -0.0209 0.9619 -0.7921 5.4396 -4.9945 -2.497 -5.9693 -4.7324 -1.5201 2.2195 2.0866 -1.1927 -0.0701 -0.6083 -1.9306 -0.1802 -1.9571 0.1885 -3.145 -1.1208 1.5829 -0.1763 0.4826 0.263 1.6213 1.3924 2.0642 -0.7228 -2.693 -2.3789 0.8505 -0.3522 -2.3983 0.281 -0.3365 -2.7957 -3.8046 -3.7538 3.1295 -0.2566 2.1537 1.7491 2.9409 -1.1118 0.7138 -1.1572 0.4128 0.7542 -0.5612 -0.0143 -0.6298 0.0433 0.3557 1.0233 -0.0045 -0.1373 -0.5479 0.4542 -0.9625 1.0612 -0.3455 0.6534 -1.5494 -0.7931 0.8065 -0.3323 -1.6188 -0.9559 1.3546 0.4566 2.0568 0.9755 0.7906 0.4114 -1.7418 1.8426 -0.6517 1.122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E0E2CD00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.2553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18272654549525267568 10968037 57 8574440828250398453 11046707 91 8790616900578065454 122479 349 18336550499089350322 12403259 327 15140969473333070132 12633257 1 17677603319655944292 12788726 201 18050270754975859131 12824470 246 8358265830181442702 12839892 36 13623823713098177009 12892183 10 12324250485380747270 13103583 49 11891323206218363614 13583140 156 16515959384435729680 13590594 115 17690006635203052018 13955234 65 18044095644645278067 14123255 52 18408888412425262515 14251764 38 17910387617773699512 14739800 52 18058709395724007048 14767858 380 18270664481472622791 14790565 3 17772482192404299185 14848178 96 18410856572941871096 15342168 16 18187370947180393844 15342816 4 9295286179528564210 1741750 31 18336269045587554098 17780758 139 11891593750962313260 17834072 32 18409169947842849100 17959699 21 18343018865496645393 1813 80 17545879326397995842 18186145 218 18335144146255091342 193927 3 10159695815304886452 19784866 34 18409164390075878011 204376 136 18260833700051964483 21033648 29 16878221953213097743 21401589 2 18337679714325499528 22079108 93 18114191821871588379 22182937 141 18262807396427645546 22950370 63 9295281759685267904 23227448 37 18412826919189982765 23402655 69 18201718453263473134 23503958 8 11314302854078136206 23559900 14 17416963924550344214 245318 6 17751938044824256500 283562 15 18118119397433915347 2838139 119 18130500925091321920 3472631 163 18129945572866508317 34797466 226 16701741652136161460 394222 165 18265609892875168499 4259306 186 11527950053798973948 4340502 62 17749680580565236267 474 4 18334858294458513203 5104073 3 18259987050376357195 56633871 153 10953730093514356289 6034566 193 17897183517794107332 6328613 192 18261965141516541900 633830 44 18340487764070705175 67856867 119 18342165636316287786 84936 182 18342736287077187466 9981440 41 18339355400718273258 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.16 10.78 2.87 1.06 2.66 0.49 0.05 -9.49 0.89 1.56 -0.59 -0.32 0.02 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 785.579 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 212.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 68 95 79 114 29 67 73 112 111 80 14 103 98 25 109 105 108 57 42 84 82 72 17 99 76 96 104 49 106 36 61 48 71 110 94 83 18 38 51 91 113 66 75 55 41 58 16 52 32 63 92 85 33 43 64 90 45 54 70 101 102 56 19 21 22 23 89 9 37 10 6 8 59 28 93 31 12 97 86 60 3 27 15 13 7 20 107 77 78 24 1 69 50 47 5 74 100 30 87 88 39 34 46 65 81 11 35 53 62 4 44 26 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.08 10 0.06 12 0.2 13 0.66 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 3 -0.57 31 0.5 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.69 5 -0.57 7 0.21 8 0.21 9 0.45 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 13 anion 4 4 6 7 8 rings 5 1 5 12 14 15 rings 6 14 15 16 17 18 19 rings 19 1 0 1 0 0 0 0 1 1