3235120 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 9 9 9 8 7 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 2 3 4 4 5 5 5 6 6 7 7 8 8 8 10 11 11 11 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 25 25 25 22 22 22 18 25 9 14 26 9 12 10 12 9 10 15 16 12 13 17 19 22 18 27 28 20 29 21 30 23 31 32 33 24 34 21 35 36 24 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 40 41 3.234 2.072 1.2168 -4.4088 -2.5292 -0.202 0.7516 -1.6254 -1.4161 -0.4758 2.1395 0.8219 2.8974 -2.3964 -2.9039 -0.6453 2.6737 -3.7487 4.1716 -3.0441 -1.9134 2.367 3.948 4.697 -5.6812 -3.3305 -1.8028 -1.8736 -3.8131 0.2237 2.1046 -3.6098 -4.3635 4.7734 -4.0298 -2.014 4.3572 5.6891 -6.1405 -5.5752 -6.3302 -1.0419 0.7114 -1.2723 -2.7289 -0.8098 -0.4886 1.71 1.425 0.0661 2.2312 -0.172 0.3786 -0.6262 -2.2134 1.9811 3.5967 -0.2555 -2.901 -1.1563 3.3488 4.1573 -0.5571 -0.7855 -1.2359 -3.3616 -0.53 -2.652 -2.4042 1.3888 4.2513 0.0905 -3.9703 -2.4716 -1.5135 3.7829 5.2261 -0.8477 -1.6486 -3.1982 -4.4388 -2.9278 2.6797 2.1509 1.901 0.5086 -0.4746 -0.6056 -0.3531 -0.213 -0.4304 -0.1818 -0.7381 -0.5557 0.348 -0.6926 -0.0328 0.0333 -2.029 -0.7387 0.1452 0.1804 0.2133 1.7443 -2.2315 -1.1445 0.5167 0.0804 0.1188 -1.637 -0.0641 0.0635 -2.8892 -0.9354 -1.539 0.9763 0.317 0.3785 -3.2357 -1.3025 1.4953 0.3563 -0.2502 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00315D3000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.7131 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18340495581259324119 11578080 2 17632863027237403216 12160290 23 18268128887067532029 12236239 1 17679035798554699444 12549972 3 17558817408754898458 12553582 1 18339076120306443623 12788726 201 18261115183814094163 13009979 54 17896300451354514626 13052359 8 18266180531062252709 13140716 1 18341615923378316925 13538477 17 18189332377409318324 14022347 108 18265903634172851055 14178342 30 18337940187149944090 15042514 8 18339935826892965469 15664445 248 17908146821127902861 15842332 3 17822853057364913202 16752209 62 18265607693809175293 17138139 8 17822575014109517475 1813 80 18198908187558670823 20505436 4 17607831403827562608 20600515 1 18119495865410591981 21344244 78 17913486024745512259 21421861 104 18048875488242436073 21756936 100 17100075938205041980 22033318 11 17693984965411353059 22849341 161 18196113229412262643 23419403 2 17131833157676275282 23557571 272 18130776829089092360 23559900 14 17914338966595486894 3091708 16 8772992837566096437 4340502 62 16011600051975071633 474 4 17024903419051709428 602551 16 18270113488222667652 621550 5 17631753628547087918 70251023 43 18264784305444300963 7970288 3 18338239374424954551 81228 2 18271795801269600237 9841814 1 18120084241949901619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.85 8.88 4.58 1.74 0.93 2.37 -0.83 -9.14 0.53 9.37 -0.16 -2.71 -0.71 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.821 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 3 14 19 24 2 15 18 22 11 17 23 8 21 6 9 4 10 5 7 13 12 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.34 10 0.31 12 0.62 13 -0.14 14 0.37 15 -0.15 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 1.16 23 -0.15 24 -0.15 25 0.28 26 0.4 29 0.15 3 -0.34 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.56 5 -0.87 6 -0.62 7 -0.62 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 donor 3 5 6 9 cation 3 6 7 12 cation 6 11 13 17 19 23 24 rings 6 6 7 8 9 10 12 rings 6 8 10 15 16 20 21 rings 25 0 0 0 0 0 0 0 1 3