46942472 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 17 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 19 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 24 18 26 19 27 20 28 21 29 15 13 15 31 9 12 34 10 11 14 21 22 14 15 16 17 30 19 32 18 33 20 20 23 24 35 25 36 25 37 38 39 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 -5.4411 5.6481 4.9777 6.6905 -5.5003 0.9818 1.1772 -1.8455 -3.1411 -3.0878 -4.2954 -0.9827 2.5793 -1.7685 0.4391 3.1008 3.4386 4.8193 4.4815 5.3408 -5.4647 -4.288 -6.6265 -5.4498 -6.6191 5.0343 5.248 7.2969 -6.7431 -1.442 0.6474 2.4363 3.0387 -1.6214 -3.3896 -7.572 -7.5313 4.4278 4.477 5.8421 5.995 4.3288 5.6447 6.8936 7.1426 8.3712 -6.5893 -7.5231 -7.0451 3.9811 -1.8992 2.7664 0.6185 -1.6994 -2.4191 -0.121 -2.2244 -1.8718 -0.5625 0.2055 -1.1896 0.067 -0.083 -1.3034 1.3364 -1.0174 -0.8324 1.5214 0.437 -0.3828 1.5549 0.3782 2.3161 1.7278 -3.162 3.59 0.4734 -2.2058 0.9257 0.7342 2.1859 -1.9953 -3.1936 2.0288 -0.0061 2.3098 -3.4947 -3.1622 -3.8928 3.1211 3.7814 4.5442 1.2095 -0.5387 0.646 -3.2647 -2.1622 -1.7185 -0.7398 -0.3013 0.5459 0.1936 0.7565 -0.5265 -0.0942 -0.5375 -0.4802 -0.2212 -0.0797 -0.325 -0.021 -0.1143 -0.334 0.2291 -0.1985 -0.1261 0.3013 0.1237 0.4024 -0.4329 0.5311 -0.3039 0.1783 -0.5524 -0.5869 1.4757 1.2378 0.0957 0.0524 0.3693 -0.3908 -0.7265 -0.8227 0.8973 0.2837 0.2971 -1.4956 -0.6658 -1.2351 -1.1496 -0.2297 2.1783 1.8629 1.3679 1.4707 0.4699 2.1712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC490800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.4541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334859471395441187 100830 39 18410292480521971793 10411042 1 17908989804078405262 10554248 39 17274825714078005142 10835480 77 18339357458039009061 11991303 11 17417806275396161223 12107183 9 18338226051899911554 12596602 18 18186518830370101169 12758862 56 18265891364158512722 13073987 5 18335137574807571691 13167372 99 18409445903908046632 13785724 45 17908706125255950718 13911987 19 17489867112666646117 14933364 13 18410295813009865859 15183329 4 18273212001851698796 15419008 145 18187914046528929992 16991971 28 10953999457558933824 17844677 252 18409738356567594455 18608769 82 18341050822157684723 19611394 137 18043542805629816915 20281389 69 18409449155076678045 20511986 3 17703213093013753030 21033648 29 18270951427393591001 21279426 13 18269557147891540886 21315764 268 18408882910620051733 21859007 373 18264202504837246180 23559900 14 18201997729781709818 2747138 104 17969236675890278883 2838139 119 18342448266238242053 3383291 50 17241620575496370219 397830 11 18337118942474988723 4073 2 18187651344616802410 4098825 35 18410293631272013912 4144715 1 18261684735079112075 504843 32 17131545145691354327 5104073 3 18260827064438392427 5364581 5 18334864961065622649 9995097 60 18413108333763188855 9996256 80 18342738550694309367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.39 22.4 3.81 0.87 0.16 2.23 0.16 7.05 4.84 -0.43 -0.75 0.08 -0.05 2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.636 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.1 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 4 25 15 11 16 18 22 10 8 6 12 17 14 3 19 23 1 13 20 9 21 2 7 24 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 0.23 11 0.05 12 -0.24 13 0.12 14 -0.15 15 0.71 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.27 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.55 8 0.3 9 -0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 8 9 10 12 14 rings 6 11 21 22 23 24 25 rings 6 13 16 17 18 19 20 rings 29 0 0 0 0 0 0 0 1 7