57525050 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 8 7 6 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 8 8 9 31 4 5 8 22 6 23 24 7 25 26 7 27 28 29 30 10 32 33 11 12 14 34 15 35 14 15 16 36 37 17 18 19 38 20 39 21 40 21 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 41 42 -3.2918 -2.6391 -4.3639 -5.581 -3.7229 -5.3121 -4.6417 -3.3906 -1.6142 -0.2686 0.4507 0.2622 2.2312 1.7006 1.512 3.528 3.8076 4.4986 5.0578 5.7488 6.0284 -4.6943 -5.7703 -6.4785 -3.6287 -2.7164 -6.2292 -4.6322 -4.0949 -5.3932 -2.7827 -1.9057 -1.5792 0.0436 -0.2856 2.2099 1.8976 3.0737 4.3375 5.2738 6.5074 7.0019 -0.3703 -1.5474 0.1031 0.5625 1.3731 2.0302 2.5211 -0.6198 -2.3608 -1.6964 -1.6552 -1.1199 -0.4607 -1.0374 -0.502 0.1794 1.2448 -0.2689 1.8621 0.3484 1.414 -0.5649 -0.0145 0.4839 1.3186 1.5391 2.582 2.1304 3.4565 2.6901 -1.6516 -2.5864 -3.3143 -2.0952 -1.1492 -1.003 -0.0938 1.6481 -1.114 2.6962 -0.0044 1.8946 1.4657 -0.4338 -0.6132 0.1913 -1.184 0.4908 -0.7796 0.267 0.1799 0.1364 -1.0581 1.2903 0.0554 -1.0986 1.2498 0.0136 0.8693 -0.8822 0.8292 -0.9224 -0.0667 -1.4178 1.1019 -0.4355 -2.2739 -0.7811 0.716 1.3447 -0.6291 -1.5602 -1.4341 1.2123 -0.3593 -1.9648 2.2285 -2.0577 2.1799 1.5616 -1.5458 1.4905 -1.6151 -0.0981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036DC33A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.0759 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18340765932449864929 105312 117 18343020012226708918 10763959 59 18410860975642188708 11552529 35 15865210180593879154 11595378 159 17022889126101632420 11796584 16 10159708970900360247 12403259 415 18059575853366985442 12596602 18 15285359526447045645 12633257 1 14851615383602487859 12969540 114 17846210081541812718 13103583 49 12324240508451020749 13257819 101 18272368689703244996 13402501 40 18411697681993986669 13544653 18 11097852986470968358 13740256 8 9223228555024996550 14123255 352 18411419513904015455 14251764 38 18264770050448326388 14251764 75 17981609265416106033 14341114 328 16588029008608410221 14347329 18 18341889667049814209 14739800 52 18262500564138138776 14848178 5 9871746901281964897 15183329 4 17988933249595723630 15188451 53 12974182804371796481 15209294 21 17748819730794011974 15475509 8 17531261517744725886 17780758 139 11963386332786098471 17870717 6 12175622867730908801 18222031 100 12679467491201006178 18769570 83 18260824925824272928 19784866 240 10807930488321472075 200 152 15482683389742879730 20028762 73 8070020064888375888 20281389 69 18408040727878606136 20645477 56 18412269458215808627 21033648 29 18271237335240716296 21401589 2 18260553295149650665 21403212 168 8357991017748703663 21637258 2 11167943528631803224 21756936 100 18186800322152485146 21859007 373 18272921723168419520 22289505 5 18059859493719466888 22393880 68 17131822205241067735 23379529 103 11742967301090574765 23559900 14 18059580135935423190 25122255 55 9295294966699595312 270888 7 18336543803541433925 2838139 119 18341041978181790068 2916195 48 18410293635588177347 3009799 131 16702299045108439346 3014063 24 11530776928902589193 312425 54 11386633092714081741 316301 35 8790300241171581613 4028521 119 18272651242621800883 465052 167 11818995171576023378 5104073 3 17968094196671228059 5283173 99 18342174513976310592 59682541 35 18260842497310610193 5969126 39 18125717036183616663 6431902 208 8790884073119008457 7808743 9 18408599267032392243 7970288 3 9583225146360365253 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421.32 14.94 2.38 1.25 1.79 0.36 0.08 11.65 -1.25 -1.72 -0.08 0.15 -0.03 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 905.958 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 234 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 4 3 16 7 17 11 19 14 10 9 2 18 13 6 8 15 5 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.57 10 -0.14 11 -0.15 12 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 3 0.06 31 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 8 0.57 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 donor 5 3 4 5 6 7 rings 6 10 11 12 13 14 15 rings 6 16 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 2