60491035 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 35 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 12 6 8 24 7 12 25 6 9 7 22 23 9 13 14 11 12 15 18 19 16 26 17 27 20 28 17 29 30 21 31 32 33 34 21 35 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 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 6.5664 1.0247 -2.1628 0.5196 -2.7626 -1.8953 -0.7492 -3.2771 -3.6324 2.5677 2.8155 1.3066 -3.9831 -4.7561 3.512 -5.0987 -5.4801 4.0077 1.8213 4.704 4.9519 -0.7215 -0.8515 -1.6342 0.8189 -3.685 -5.0606 3.3358 -5.6794 -6.352 4.202 2.068 1.8002 0.819 5.4296 1.4289 -0.9031 -0.3278 -1.6256 -1.3618 -1.3333 -2.2409 0.3367 -0.3274 -0.3957 0.9703 -1.0014 1.4285 0.1098 -1.2175 1.8504 1.2043 1.5142 1.8726 -0.6735 0.6924 -2.607 -3.1142 -0.1096 -1.6346 1.9283 -0.3855 -2.2845 2.6976 1.5553 2.5789 2.9281 1.6977 1.7191 -1.3278 -1.293 2.0051 0.8794 -0.1393 -0.9944 -0.0074 0.1866 0.4352 -0.7355 0.314 0.4513 0.8139 0.9417 -1.4569 -0.3013 0.2108 -0.9674 -0.027 1.1063 -0.7798 -0.6426 1.2192 -0.4665 1.7138 -1.1102 1.8563 -2.3733 -0.4113 0.5674 -1.5134 0.081 0.9466 2.1867 0.6923 -1.2562 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B051B0000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.3434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18409440397601457761 10670039 82 18341894065117599033 12363563 72 13470407798590221523 12596602 18 14201403759374343853 12788726 201 17916596332138577368 12892183 10 13768197256109315895 13544653 18 10664101151145337146 1420 369 10015863197527740557 14251751 18 13686001134103090101 14341114 176 12613027271745852910 14341114 328 13262405444432618678 14528608 73 18412536609618459989 146900 427 11891635519583051142 14848160 23 12175620650968556524 14848178 5 11959724971539140309 14848178 96 18336261335994637668 14931854 50 18201718418883265885 15183329 4 18060422391320735076 15188451 53 9295286119203823285 15210252 30 18187085083407301532 15575132 122 18261952934660570941 17349148 13 11312057673030606268 17780758 139 11097846402533874447 17870717 6 16200432464320531661 18222031 100 13398632736766068650 18608769 82 18264776647902909875 193927 3 11959731611447667007 19784866 240 12463568491466048467 20775438 99 16194755831804630959 21315764 119 15985109561824915309 21637258 2 14404918951477231724 21857420 4 14755832669484521797 221357 26 18060697316751952601 22289505 5 18343302561683442300 22393880 68 17845933043514459646 23402655 69 18413109476719978302 23559900 14 17703781569909641960 2637199 183 18410854343574113987 270888 7 18187644670131823941 2838139 119 18407755937124203180 3004659 81 18341334384504539734 3009799 131 17918277580544555904 312425 54 11891318825373268877 351380 3 11024108745885581876 392239 28 12757155692362903108 4028521 119 18410852174726158663 46194498 28 17558838522824233406 465052 167 10375874074382875492 474 4 18337666417755902307 57724786 102 17895193251360199100 6328613 192 18337115652799007124 633830 44 18113617910956113330 7808743 9 17895193345928535998 7970288 3 11095881566496838373 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.3 14.55 2.13 1.32 3.21 0.08 -0.07 -8.59 6.42 -0.12 -0.17 -0.15 -0.13 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 897.898 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 12 21 37 38 25 24 40 41 5 47 3 20 46 2 39 45 33 9 36 23 17 29 22 32 18 16 19 31 43 42 34 35 14 27 30 15 44 4 28 6 8 11 13 1 26 10 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.11 10 0.09 11 -0.14 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 -0.15 21 0.11 24 0.27 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 35 0.15 4 -0.73 5 -0.57 6 0.01 7 0.48 8 -0.15 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 6 cation 5 3 5 6 8 9 rings 6 10 11 15 18 20 21 rings 6 8 9 13 14 16 17 rings 21 0 0 0 0 0 0 0 1 2