60190920 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 7 7 6 6 6 6 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 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 29 29 30 31 31 31 10 13 48 28 31 6 8 10 17 7 13 32 8 14 33 17 34 10 11 12 35 15 38 39 16 36 37 40 41 18 19 16 42 43 44 45 20 46 21 47 22 49 22 50 23 24 25 26 27 28 51 29 52 30 30 53 54 55 56 57 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 1 1 1 2 1 2 1 1 1 1 1 1 6 4 7 13 32 1 1 7 6 8 14 33 1 1 8 4 17 7 34 2 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 6.0438 3.6939 -8.7193 4.2082 2.4607 3.1854 2.3982 3.3706 6.2179 5.4957 6.0515 7.7208 2.6403 0.8952 7.4646 8.3026 2.8658 0.3279 0.1017 -1.0327 -1.2588 -1.8261 -3.2202 -4.3922 -5.7877 -6.5824 -6.3541 -7.9434 -7.715 -8.5097 -10.1031 3.5259 2.5515 3.8187 5.8568 8.127 7.9907 5.5047 5.503 2.222 1.8885 7.8033 7.5235 8.1736 9.3681 0.907 0.4928 3.3167 -1.463 -1.8682 -6.1497 -5.7478 -8.1552 -9.5588 -10.5679 -10.2483 -10.6055 1.6671 2.4652 1.4456 0.575 -2.0603 1.5965 0.5948 -0.4986 -0.6765 0.6362 -1.3855 -0.464 1.9371 0.3904 -1.6542 -0.563 -1.3647 -0.8771 1.4737 -1.0611 1.2895 0.0221 -0.1665 -0.3249 -0.5134 0.5711 -1.7817 0.3873 -1.9655 -0.8811 1.1865 2.4766 0.8109 -1.0415 -1.3043 -1.2786 0.476 -0.7684 -2.3272 1.0775 2.7262 -2.6391 -1.6389 0.3834 -0.8095 -1.728 2.4845 2.6794 -2.0527 2.147 1.5641 -2.6368 -2.9535 -1.0947 2.1384 0.5026 0.8381 0.2938 1.5144 0.95 -0.548 0.8336 -0.6488 -1.5016 -1.0427 -0.1035 -0.0932 1.2452 -0.2925 0.7189 -1.2298 1.7516 1.1103 -0.002 -1.3621 -0.8521 -1.1168 -0.6068 -0.7389 -0.4881 -0.2773 -0.0264 0.3451 -0.1544 0.5889 0.0894 0.4612 1.1826 -1.2072 -2.5729 -1.8826 -0.9239 -0.9059 -0.7839 1.9683 1.1398 1.2511 0.6713 1.4082 2.8438 1.648 1.1006 -1.709 -0.8226 2.3847 -1.236 -0.3311 0.447 -0.4435 -0.0105 0.6352 1.4596 2.0257 0.2738 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.8932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18059576926903022541 10162869 55 17060328648590246357 10299344 5 18186803586606860391 10533779 47 18271538506816841371 10625338 131 17846502500512581817 10625338 86 15985108484025176603 11135609 127 9727337040871551386 11135926 11 18411974751009511679 11456790 92 18131069350478881577 11607047 141 16271646673512891102 13165054 54 18193279585434896113 13627175 4 16081083818905519963 13668630 136 15791449340165809095 14251764 18 18410294739758665671 14344974 52 11314321555210040934 14347424 109 18341047518869287848 15183329 4 10519991452813022343 15247644 1 15357694176567650312 15419008 145 18271524195642822737 15475509 35 18114729470504946106 1577012 14 17417524843110614244 15840311 113 17988924501190823728 1754911 235 11527951153684908027 1818759 1 16298390149825017427 18335252 114 12175616274249741218 18681886 176 7997685360419463319 19301679 30 18198624338018810062 20105231 36 14418137323047430713 2026 5 16733812079311277346 21150785 3 9295289439482360717 21267235 1 18335138675120487918 21344244 181 16443063873044529648 21344244 246 13840533018321319696 21360443 126 10015576211992724252 21792934 111 17917990564274517857 22224240 67 16630806612436212039 23576562 1 10375283649196614371 246663 6 15213304123343007549 24893992 56 18202564017066891763 306946 40 16630522887730263377 3178227 256 18409727366110384942 4073 2 18116441526031435211 439807 62 17894348869764861970 4874694 18 17988926648801079415 5104073 3 17915730080332021118 6057620 51 10231761076761277597 636775 8 9439107751747394761 99344 41 18413392038598533647 9962374 69 16878509054681777687 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 610.4 30.65 2.02 1.34 44.12 0.13 -0.12 -5.17 -15.18 -0.64 -0.55 -1.05 0.05 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1318.84 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 9 22 20 17 11 3 8 16 4 14 10 6 21 15 24 2 12 13 18 23 19 7 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 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 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings 31 3 3 0 0 0 0 0 1 1