43072965 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 8 8 8 8 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 1 1 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 10 13 16 6 6 15 16 17 24 8 9 10 25 9 11 26 27 28 12 29 30 31 14 32 14 15 33 34 35 18 36 37 38 19 39 40 20 21 22 41 23 42 24 43 24 44 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 8 9 10 25 3 1 8 7 9 11 26 3 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 -3.0781 0.0137 5.7053 6.5268 -1.3125 5.6226 -4.0921 -2.7795 -3.6149 -4.0823 -2.6599 -5.0797 -3.4382 -4.6616 -2.468 -0.1363 -1.4716 0.9799 2.2051 2.32 3.2227 3.4526 4.3555 4.4704 -4.9211 -1.8568 -3.254 -4.1339 -2.4054 -1.8638 -3.5859 -5.9953 -5.187 -2.1222 -2.9576 -1.6942 -0.6014 -2.3157 0.6103 1.2689 1.5324 3.1434 3.5074 5.128 -0.0021 0.9139 -2.3493 -0.7918 2.4629 -1.2286 -2.2844 -3.0117 -2.9873 -0.7543 -4.2775 0.0507 1.2975 1.3832 2.3266 1.7279 3.4225 1.9838 1.1364 -0.1124 1.6017 -0.8957 0.8184 -0.4303 -2.7375 -2.4449 -2.3954 -3.8912 -4.0642 -4.899 -4.8624 -0.2767 2.2913 2.0203 3.3003 4.4029 3.5327 3.108 1.7776 3.0406 -0.4867 2.5719 -1.8636 1.2128 -0.6102 -1.1702 0.3955 -0.9155 -0.0673 -0.163 -0.0665 -0.0757 1.1705 -0.0884 -0.8406 0.411 -0.442 0.1812 -0.9456 -0.2546 1.023 0.7471 0.5071 1.118 -0.3257 0.896 -0.5474 0.0633 -0.6 -0.0736 2.0036 1.467 -1.8836 -0.4187 -0.8316 0.8828 0.4398 -1.9399 -1.0584 0.5898 1.6672 1.6443 1.7588 0.7006 1.7667 -0.8089 1.3878 -1.2026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02913DC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.0936 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 125 14972598178591774814 10462674 296 17625530573461197902 10622 236 16980389978548897655 107951 10 17096081365333027753 11014199 57 17617938470881908411 11056379 131 18266743489099686804 11135609 99 18265891368759298174 11186622 123 18260540147838467954 11524674 6 17846776283012623335 11552529 35 17986673890571032283 12596602 18 13757775019649106830 12633257 1 18200889469268427497 12760667 363 18343298150441085213 12969540 114 14634874167052254896 12969540 37 17762894768552568709 13103583 49 17987817305365090441 13402501 40 18343585105632619855 13989917 61 16821652440753345075 14251740 79 18334580113763826227 14251751 18 18409731759846130470 14251757 5 18409165493845465459 14289585 56 16660923267040234390 14341114 176 18410013225832311132 14420673 8 18410579457151361015 14461889 52 18271232886366604946 14617045 38 18334017155642560555 14866123 147 18412267259983571227 15119646 57 14274000101420380519 15322534 239 18113901558754162594 15537594 2 17894910702715569923 15927050 60 17766274272676488029 16120349 21 18338808901048543763 17492 89 17978791534672306707 20775530 9 18190172576281710667 22950370 63 18410295830206079052 23379529 103 18413394237294143854 23559900 14 18410565206376299392 238078 22 18410577313989171081 44062 13 18411136965476072987 445580 160 18341337700076932606 474144 1 17460571672304395163 5486654 36 18337399352536823409 56633871 153 18124040289467307123 6371380 46 18271801264716473001 6437827 68 18338797802093635454 8863177 126 18342736343196488114 999808 66 17895209809171159017 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.47 13.41 4.42 1.03 14.11 2.62 -0.07 8.19 0.73 -4.68 -0.04 0.02 0 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 973.517 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 12 32 41 47 58 42 18 4 16 5 43 19 55 56 25 39 34 29 54 51 49 45 23 6 2 17 46 31 22 11 50 40 24 37 14 59 36 27 53 30 35 8 10 52 33 7 57 3 13 21 61 20 44 15 60 26 28 9 48 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.28 10 0.05 11 0.09 12 -0.15 13 -0.04 14 -0.15 15 0.48 16 0.57 17 0.3 18 0.2 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.13 25 0.1 26 0.1 27 0.1 28 0.1 3 -0.52 32 0.15 33 0.15 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 0.91 7 -0.01 8 -0.19 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 10 12 13 14 rings 6 19 20 21 22 23 24 rings 24 2 0 2 0 0 0 0 1 1