54706016 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 8 8 8 8 7 7 6 6 6 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 1 1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33 14 41 15 42 17 43 19 20 51 23 52 22 30 57 31 16 28 29 31 55 56 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 53 54 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 12 14 15 16 34 3 1 13 14 17 18 35 3 1 14 1 12 13 36 3 1 15 2 12 19 20 3 1 16 10 12 22 37 3 1 17 3 13 21 25 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 0.0487 -2.5163 3.1822 -0.0989 -1.4959 1.8984 -3.2724 3.603 -1.6238 -3.9764 -3.8761 -1.5058 1.0256 -0.1586 -1.5042 -2.6884 2.4356 1.0421 -0.1769 -1.799 3.2197 -2.7862 1.9669 -2.3484 2.3414 3.0145 4.1988 -3.9693 -5.0604 3.7691 -2.5593 4.9434 4.7267 -1.5817 0.7776 -0.2435 -2.5182 1.7095 3.3206 1.9347 0.828 -2.5575 2.7524 4.4067 -3.6029 -3.3949 -4.9835 -5.2804 -4.871 -5.9996 -1.7433 1.1798 5.692 5.3105 -4.6217 -4.1524 4.2142 -0.3862 -0.6803 -2.6655 -0.2473 2.0699 1.5171 0.5073 2.7673 3.5353 -1.5345 3.0525 -1.416 -1.7173 -1.5203 -0.3587 -1.1995 -1.9983 -0.5236 -0.3812 1.0503 -0.7281 0.2398 0.4465 1.3386 -3.018 0.4376 -0.707 -2.9137 -1.3368 1.5898 2.7477 0.4422 1.5904 -2.3999 -2.5904 -2.3904 -1.8208 -3.8679 -3.4522 -2.5762 -0.5598 0.034 -3.5177 -1.5877 -3.6228 -3.03 -3.2279 -0.2775 -1.83 -1.7447 2.9326 1.3814 0.4376 2.4804 2.368 3.9922 3.4369 -1.4874 2.2417 0.7538 3.2795 1.7016 2.0858 -2.3974 0.5551 -0.8321 -0.2188 -0.9931 0.1412 0.3162 -0.6533 1.2851 -0.8248 -0.2898 1.2263 2.0614 0.8086 -0.609 -1.2977 1.2168 -0.3848 -1.4372 0.1704 -1.6199 0.2672 -1.1804 -0.1178 -0.7554 -1.88 -1.1318 0.6181 0.9401 -1.3149 -1.7163 -1.152 -1.6708 -2.3523 -2.0407 2.9009 0.9402 -2.2204 -0.4843 1.1903 0.5442 -1.3454 -2.1409 -0.7859 1.3342 2.7241 -2.6669 -1.3518 -0.9127 -1.2578 0.2036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BF6000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 115.9898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.496 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18334286587061708836 10863032 1 18339075999687987327 11578080 2 18117583771639378885 11640471 11 16081357566386770883 12553582 1 15985381187861231095 12714826 92 17775560919002432703 12788726 201 18114174251186591593 13009979 54 17201655341955460974 13224815 77 18335138700220378318 13583140 156 17754195101482278147 14787075 74 17532645948385195995 14955137 171 17908998934766672851 15324884 4 17763745785830083282 15664445 248 18193262208192699433 17349148 13 16950847006667341726 18981168 100 17023478447095858426 19930381 70 18193837273953489901 20429585 67 18265058101399125795 20775530 9 11597990069802217276 21857420 4 15828846208638459910 22182313 1 17845917611179844825 22393880 68 18341337708581984078 22907989 373 18130227056195607517 23227448 37 18338233739806722093 23419403 2 16812096499443170857 23557571 272 17459206233502527483 23559900 14 18265596711288136035 238 59 18411979165855310102 3380486 77 15821208936294689714 460360 51 18340206267988403482 46194498 28 18058740216346142956 469060 322 18265064710878936979 57527295 17 17970077660340921370 57527585 21 17752515245246362149 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 8.93 3.37 2.21 2.17 1.12 0.99 0.37 -4.82 -1.12 -0.73 -0.2 0.21 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1366.239 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 36 6 8 21 44 38 3 32 34 14 7 29 31 4 25 2 27 10 24 35 20 47 13 5 23 22 45 43 18 9 30 17 16 15 26 40 42 37 11 19 46 39 12 28 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings 33 6 1 5 0 0 0 0 1 168