54750609 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 1 1 13 14 17 18 35 1 1 14 1 13 12 36 2 1 15 2 19 12 20 2 1 16 10 12 22 37 1 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 -0.1716 -2.4372 3.1283 0.0666 -1.4351 1.968 -3.4543 3.5455 -1.7314 -3.0616 -3.9948 -1.5915 0.9454 -0.3143 -1.4903 -2.8944 2.302 1.0392 -0.1077 -1.8117 3.0604 -2.953 1.9628 -2.4454 2.115 2.9219 3.9538 -2.9518 -4.35 3.653 -2.6673 4.6771 4.5246 -1.6841 0.7456 -0.4214 -3.7422 1.5058 3.0718 1.639 0.5676 -2.4202 2.7127 4.1101 -1.9559 -3.6763 -3.1453 -5.1412 -4.2694 -4.7221 -1.7062 1.3032 5.3589 5.0906 -4.7401 -4.2792 4.1275 -0.7109 0.1494 -2.3265 0.787 2.6041 2.0912 -0.0343 2.8108 3.2765 -2.3949 2.8418 -1.1855 -1.4891 -1.5502 0.1572 -1.1759 -1.9669 -0.0869 0.3181 1.3808 -0.8604 0.0235 0.8165 1.3308 -3.2692 0.4837 -1.1527 -3.5769 -2.3842 1.4867 2.5761 -0.1441 1.1745 -1.9566 -2.1422 -2.5669 -1.0677 -3.9864 -3.7761 -3.0976 -1.0488 1.0201 -3.0788 -2.1728 -3.7373 -3.5559 -4.4843 -1.8551 -2.003 -3.4069 3.3319 2.1609 -0.3913 1.95 2.2353 3.672 3.337 -1.1844 2.6458 1.3727 3.3468 1.2738 1.5482 -2.0924 -0.4024 -1.5712 -0.8259 -1.4291 0.7889 0.8472 -0.0448 1.5748 -0.0375 0.2414 1.3749 2.2257 0.7351 -0.487 -0.97 1.0181 -0.4507 -0.5549 -0.0597 -1.5346 0.0291 -1.5186 -0.7223 -1.2028 -2.169 -1.7654 1.5679 1.7114 -0.4289 0.6557 0.0085 -0.7266 -1.5255 -1.7163 3.0796 1.8279 -1.8727 0.4476 0.8522 -0.5567 -0.9743 -2.5404 -1.6684 0.6928 2.252 -2.9773 -2.2748 -1.101 -1.9383 -0.9767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03436D9100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.8692 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.495 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18261105339421445604 10863032 1 18408880715785663903 11578080 2 18200855340799268208 11640471 11 16371549454334531265 12156800 1 16175103379623224188 12363563 72 16127792077026458184 12788726 201 18041549334924050035 13224815 77 17967823751323058806 13583140 156 17606982597704008123 14468879 13 17968388869923994545 14790565 3 18265889156587260709 15324884 4 17619061076611840219 15475509 35 12314323059909399061 15664445 248 17975678795699718853 16945 1 18272088240812482210 17492 54 17610893869875238917 17809404 112 16844137109679034486 17921350 177 15800153890039221996 17980427 23 17824793742917590744 18981168 100 16009041531450493698 19930381 70 17974569405314911549 20775438 99 17910632641304122493 22182313 1 17845637270132464027 22393880 68 18411422795902608310 22907989 373 18272934903721008741 229495 10 18263946357345977019 22956985 138 13060085736447057680 23419403 2 16304031976131570211 23559900 14 18268403807586980043 238 59 18334857229802294718 3380486 77 15747466924807924770 340366 18 17975124345011920190 3493558 16 14930627384164551740 445580 2 8716902355180441392 469060 322 18046081611372972506 57527585 21 17532962568683703789 70251023 43 17774729769489645791 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 8.1 3.71 2.38 3.39 0.16 -1 0.16 5.67 -2.05 1.05 -0.29 -0.77 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1366.681 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 3 4 2 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 6 0 0 0 0 0 1 168