67231173 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 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 1 2 2 2 3 3 4 4 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 7 4 7 8 5 6 5 10 11 7 9 16 21 22 14 15 12 23 13 24 13 25 26 17 27 18 28 20 29 19 30 19 31 32 33 34 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 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 0.7035 -1.3232 0.2471 -1.9556 -1.1472 0.8363 0.065 -2.1356 2.312 -3.351 -1.7398 -3.9302 -3.1247 2.908 3.1056 -2.7662 4.2979 4.4954 5.0916 -2.5888 -2.8876 -1.5067 -4.0321 -1.1185 -5.0106 -3.5723 2.3016 2.654 -3.4276 4.7621 5.1135 6.1737 -3.0825 -1.9526 1.9589 0.862 -1.3849 -0.3734 -1.4724 -0.2626 0.9706 2.0213 -0.2001 -0.5309 -2.7092 -1.7668 -2.8572 0.6975 -1.038 2.5677 0.7571 -0.9785 -0.0809 3.8197 1.7428 2.781 0.2733 -3.5678 -1.8774 -3.82 1.3524 -1.7395 1.9371 1.4551 -1.6304 -0.0347 4.1623 4.5208 0.8519 0.4961 -0.1752 0.1876 -0.1234 0.0879 0.51 0.8472 -0.0226 0.1979 -0.4156 -0.0952 -0.401 -0.9083 0.7606 -0.3901 -1.0111 0.658 -0.2279 -0.827 1.5934 1.3261 0.4552 -0.6605 -0.0777 -0.6282 -1.5286 1.4573 -0.9768 -1.7016 1.2683 -0.3078 -1.7298 -0.2981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401DDC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.476 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18261387811199911938 10319926 262 18199444633938666634 10411042 1 18123468543025107631 10493431 412 18057338193023794137 10616163 171 18413111666932422278 11045515 52 17969219109088701813 11578080 2 17898820622268398340 11833330 49 18336259149877389561 12107183 9 17829319191038334130 12173636 292 18337948974573917285 12236239 1 18259985994420868078 12403814 3 18334306344454563289 12500047 106 18267578023020231784 12553582 1 18268425905172586451 12714826 92 18202003252244203530 12788726 201 18335132103193206531 13140716 1 18198909304271221651 13583140 156 17845637193450923234 138480 1 16105012094812386733 14251751 93 18261111816216394337 14508225 48 18268699683957877477 14790565 3 18054237527089159569 16752209 62 18340190930306599147 16945 1 18342173388605487483 17492 89 18409168779733791602 17804303 29 18201721811764563243 200 152 18187926231034286490 20510252 161 18273219676921405330 20739085 24 17979377548684107723 21029758 27 18266186217583134483 21267235 1 18340216300668256706 21285901 2 18131082536551070631 21339142 126 18410576197582029963 21524375 3 18044377119574248937 22182313 1 18126863594349642887 22907989 373 18335974320626179933 2297311 6 18130241444436282630 2334 1 17838050769103567803 23402539 116 18272366507934049143 23557571 272 18059863852836640878 23559900 14 17986395495492301742 23598291 2 17967816007687012598 2748010 2 17982185426324153151 3091708 16 9060099538387753681 335352 9 18342459270566745159 350125 39 18411704266495265321 352729 6 17982731870433367603 394222 165 17538282834994484609 4214541 1 18411420583878353826 474 4 17460043005534076484 559249 180 18263640659313074082 573450 72 18335412444604220050 58779409 54 18341881988022451509 603831 33 18260546762056182042 633830 44 17023480638003907056 68521 5 18411701019146093743 7164475 11 18409448094309472422 9709674 26 18200882785935668934 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.76 8.61 3.48 0.91 9.13 1.87 -0.02 -1.35 -0.89 -5.49 -0.71 0.31 0.25 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 864.53 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 9 5 2 3 7 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.3 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.12 5 0.18 6 0.36 7 0.63 8 0.44 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 20 hydrophobe 1 3 acceptor 6 2 3 4 5 6 7 rings 6 4 5 10 11 12 13 rings 6 9 14 15 17 18 19 rings 20 0 0 0 0 0 0 0 1 1