2878736 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 35 8 8 8 8 7 7 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 24 24 24 19 9 11 18 24 14 34 7 9 10 11 25 9 11 12 16 17 13 26 14 15 18 19 27 21 28 22 29 20 20 30 23 31 23 32 33 35 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 9 11 12 13 26 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 36 37 -4.878 1.9915 -0.6583 -4.9992 -2.3906 2.4589 1.648 0.2793 1.6641 3.8431 0.2989 -0.8187 -2.199 -2.942 -2.7757 4.5574 4.541 -4.2619 -4.0957 -4.8388 5.9506 5.9343 6.639 -4.9482 2.043 -0.721 -2.1963 4.1125 4.0388 -5.8688 6.501 6.4712 7.7237 -3.069 -5.548 -5.3693 -3.9198 -3.1952 -0.5981 0.2119 1.8724 1.8611 -0.0218 0.2126 -0.2739 -0.3344 0.0457 0.0782 -0.507 -0.4655 0.7136 -1.6307 -0.2073 0.3666 0.7276 -1.6168 -0.4375 -0.1397 0.434 0.1807 2.7233 0.4531 -0.7614 -2.5511 -0.4621 0.5718 -0.4171 -0.3366 0.6835 0.2332 2.5579 3.6135 2.2142 3.0351 -0.9945 2.0696 -1.77 0.2971 1.1932 -0.1862 -1.3073 0.3981 0.927 -0.1796 -1.032 1.1116 0.6469 0.7012 0.1415 0.9972 -1.3496 0.2503 -0.3094 -0.2551 1.0041 -1.3426 -0.1657 -0.8461 -2.2065 2.1655 0.099 1.9477 -2.2895 -0.6038 1.9197 -2.2531 -0.1605 1.1941 -0.6376 -1.7188 -1.0544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002BED1000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.3705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17203321161941874049 10906281 52 17023201400657840606 11089746 13 18113336431721235188 11315181 36 18259986015098983238 11545043 162 17988923409319422043 12107183 9 17688307893985288850 12166972 35 18041563662439285373 12236239 1 18113056026048729394 12596602 18 18341327873154342456 12616971 3 17385729097080659964 13583140 156 17704065196569904839 13760787 5 16732985340676167302 14294032 229 18338513038100313149 14573314 32 18131357388550702878 15183329 4 17312818295200235846 16988056 13 15454240806101870517 16992828 155 17604703345019024061 17844677 252 18272090555963241936 17980427 23 18186811295946608877 18927931 339 18272654597376783799 19489759 90 18342740727698870243 200 152 17530960306385493294 20511986 3 18040703753946205920 20567600 75 17775291568786938310 21033648 29 16343694401076425746 21236236 1 16588295060267910468 21682296 61 15122687833943237268 220451 1 18413113848670008538 2303208 19 17060350642822285414 23081809 10 17967531290126070546 23402539 116 18410854369206488236 23522609 53 17677071061459861940 23536379 177 18410294701230683674 23557571 272 17989491831736047747 23559900 14 17989485212410788050 23569914 152 14757623369967627284 24771293 8 17968096491123014124 34797466 226 18058742410926717948 4015057 19 16443633522398222773 4169191 19 16444201979180180636 5104073 3 16371014065714315208 5171179 24 17677601133138127789 542803 24 18041000639492077144 6327066 14 17971183739290334637 7495541 125 17274543251570188802 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 466.41 15.65 2.06 1.47 14.31 0.2 0.04 -0.24 2.56 -6.22 0.53 1.07 -0.03 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1007.074 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 262.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.11 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 7 8 9 11 rings 6 10 16 17 21 22 23 rings 6 13 14 15 18 19 20 rings 24 0 0 0 1 0 1 0 1 11