68282782 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 8 8 7 7 7 7 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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 19 20 20 20 21 21 21 15 20 16 21 7 8 11 5 10 17 19 18 35 36 10 22 23 9 13 12 14 24 25 12 26 27 15 28 16 29 16 18 30 19 31 32 33 34 37 38 39 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 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 35 36 37 38 39 2.3147 3.8299 -0.6893 -2.8951 -2.7715 -2.6543 -1.722 0.3912 1.1362 -3.0393 -0.6534 0.4647 0.7623 2.3096 1.9296 2.6929 -2.8743 -2.7267 -2.6691 1.8192 5.0449 -1.8954 -1.3476 -3.7858 -3.4573 -1.4213 0.7662 0.1743 2.9087 -2.9621 -2.5556 2.1491 0.7261 2.2179 -2.5439 -2.705 5.8567 5.2604 4.9897 -1.7718 -0.8321 1.9918 -0.0695 -1.1614 -2.4264 1.8449 1.1545 1.6505 1.2898 2.9969 2.8126 0.0077 0.9709 -0.6502 -0.1779 -0.3365 -1.6978 -2.1529 -3.0179 -0.4252 2.8383 1.2116 1.1631 1.9388 3.7581 3.4468 -0.3684 1.3337 0.4455 -3.1648 -3.1921 -3.0427 -3.8145 -3.4359 -2.009 -1.0421 0.6238 -0.5716 -1.3525 0.763 -0.5281 -0.3337 -1.1073 2.2425 -1.5309 -0.3639 0.7083 -0.9734 0.4008 1.1811 -1.075 1.0907 -0.6772 0.3887 1.0039 1.1126 -0.2182 -0.8695 0.1381 -1.9616 -2.3406 -1.7649 -0.1956 0.4333 2.0035 -1.9053 1.9215 1.746 -0.581 0.1596 -0.9226 -1.5036 2.2352 3.167 0.533 0.3651 -0.9452 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E99E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.7577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17119476008500491529 10366900 7 18129927988985327668 10906281 52 18200597981974506613 1100329 8 14664136990241143875 11471102 22 18125990805144368521 11578080 2 14326582024610728569 11582403 64 15815845420391544109 12363563 72 17969501692008972403 12506688 2 18411421725912542672 12553582 1 18341908388880464975 12596599 1 17131275782347837638 12633257 1 18271815656792451515 12714826 92 18187940455860138085 12788726 201 18054215545008292512 13140716 1 18200582700585940168 14081887 123 18269827632358333114 14142880 1 12064986205964807731 15664445 248 13988897007269168623 16945 1 17986933190589733508 18981168 100 8069155814657470454 19591789 44 17908978061036008660 19930381 70 17912355443044794015 22721475 48 18409730672834354197 23558518 356 17838058104744237564 23559900 14 18266731382319374706 2748010 2 18055322921195914612 568465 68 18201152243240041536 81228 2 18194971746562353065 8809292 202 18336255769521700349 9709674 26 17984133760981190174 9925002 15 12048782132170950250 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 400.51 6.5 3.44 1.53 3.71 0.16 0.28 -3.56 0.79 -0.97 0.35 -0.82 -0.35 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 865.372 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 34 4 38 26 15 33 20 36 14 35 27 19 30 25 6 32 21 28 10 37 7 23 17 5 2 11 18 8 22 29 13 9 31 3 16 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.26 11 -0.3 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.3 18 0.08 19 0.14 2 -0.36 20 0.28 21 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 35 0.4 36 0.4 4 0.31 5 -0.71 6 -0.88 7 0.26 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 acceptor 1 6 cation 1 6 donor 5 3 8 9 11 12 rings 5 4 5 17 18 19 rings 6 8 9 13 14 15 16 rings 21 0 0 0 0 0 0 0 1 1