53301935 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 16 16 9 8 8 8 8 7 7 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 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 24 24 25 25 26 26 27 13 18 20 23 10 14 19 39 19 21 18 20 38 20 21 40 11 15 16 12 28 29 13 17 14 30 31 34 35 36 32 33 37 18 19 22 23 24 25 26 41 27 42 27 43 44 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 -1.9212 0.9314 4.7426 -5.8305 -2.5352 -0.5923 2.439 0.2246 2.5432 -5.8708 -4.6424 -3.3944 -3.4579 -4.7209 -5.9681 -7.1497 -2.0477 -1.144 -1.6383 1.1994 3.0833 4.5659 5.3328 5.1915 6.7252 6.584 7.3509 -4.7785 -4.5564 -4.8833 -4.7097 -7.1509 -7.2599 -6.1379 -5.059 -6.7899 -8.036 0.6141 -2.2395 3.204 4.6116 7.322 7.0713 8.4351 1.8476 3.0056 1.3904 1.1807 -2.4602 -2.4777 -1.2565 0.4161 1.0042 -0.2444 -0.9197 -0.1468 1.1573 1.889 -0.5625 -0.745 -0.5833 0.404 -1.8883 1.4163 -0.2481 -0.3059 0.5288 -1.1978 0.4717 -1.255 -0.4202 -0.9367 -1.9564 1.9948 2.8902 -0.4848 -1.8305 -1.6312 -0.2844 -0.0026 -0.2673 -0.5234 -3.3472 1.7543 -1.8529 1.1218 -1.9486 -0.4644 0.5512 -0.6939 -1.3766 0.0332 -1.593 -0.4135 0.4908 0.0451 -0.1176 0.2671 -0.3956 -0.1208 0.3204 0.6137 1.7677 -0.4183 -0.2806 0.0509 -0.7353 -0.2259 0.2183 0.2772 -0.5357 1.1483 -0.4774 1.2065 0.3937 -1.4852 -0.0508 1.6913 0.1714 -1.4832 -0.3261 1.9373 2.3104 2.2284 0.0151 0.034 -1.8899 -0.3024 1.7931 -1.1102 1.8855 0.4392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.6085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18054503879310992245 10299344 5 18334577936621504040 10939801 23 18411419562051229540 11315181 36 18335140891308080473 11524674 6 16988559113064963167 11578080 2 12318639600614447667 11646440 116 17775573039109784361 12166972 35 18341051895156353505 12236239 1 18260830384326584560 12516196 113 18408602557004273472 12616971 3 18259981592010629886 12788726 201 18272655601739560160 12838862 33 18341030961342638941 13383668 362 17912351327980386161 13533116 47 17458621161074222474 13685833 64 18259704501778887864 13782708 43 15357991082702822704 13862211 1 18412261748944190861 14068700 675 18272930548498239033 14251764 18 18410012139009906148 14866123 147 18341610486224468655 15021287 119 18260832618094823949 15131766 46 16880210067778577244 15183329 4 18413390942605594550 15537594 2 18334852823145250202 15849732 13 18408040710503629853 18681886 176 18341604945684326537 20511986 3 18334563638907763560 21267235 1 18409733966879019888 21781055 127 17273445866009545409 23522609 53 18118714112659593660 23559900 14 17988070226887930040 23622692 88 18342738533081287085 3004659 81 18408327675181657308 3178227 256 18336278902821926347 335352 9 18341609339720505557 3383291 50 18341895216591068123 34797466 226 17275109461884192576 350125 39 18411982460116831601 397830 11 16414335940070538458 4017518 198 17632861919204783790 4073 2 17604718901352736584 4098825 35 16298653985107247348 4325135 7 18334576842022132636 4340502 62 15913327983970775116 437815 12 14923947851273621959 5104073 3 18058168508511189307 5385378 56 17703242710691826455 54039377 194 18187364269598771602 559249 180 18410008819448774153 59755656 520 17603301578819153723 6138700 20 18409448072887207881 7226269 152 17560803217001411001 999808 66 17749119902359228091 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.63 19.69 2.34 1.09 11.6 0.58 0.1 -3.93 3.46 -0.68 -0.52 -0.16 -0.28 -1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1103.282 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 41 44 30 49 51 24 59 55 36 72 52 66 4 7 38 12 14 10 60 71 67 33 69 9 25 27 64 31 3 37 46 50 42 20 39 54 19 5 8 62 70 45 47 40 18 32 15 74 21 11 6 16 56 68 35 2 61 22 23 53 34 48 26 57 73 13 58 28 17 65 43 29 63 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.19 38 0.37 39 0.5 4 -0.56 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 5 6 19 anion 5 1 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 4 10 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 11