8268 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 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 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 0.0953 -1.0723 1.7753 -5.0793 4.857 0.0039 -0.0238 -1.2796 1.2497 0.1726 -1.5265 1.3891 -2.2077 2.1224 -2.7014 2.5235 -3.3827 3.2567 -3.6296 3.4573 -0.8191 0.6591 -2.1185 2.0131 -0.7491 -2.8809 2.6626 -4.1023 3.9772 -2.2287 -3.4743 -3.0676 2.2731 2.4847 -1.2077 -0.8662 -0.0855 0.0092 -2.2934 1.0447 0.556 -0.4864 0.157 1.7741 1.3345 0.2431 0.9356 1.3734 1.5244 1.3743 0.4539 -1.369 -0.285 -1.7991 2.6525 1.7941 -0.0855 1.074 -2.056 0.3198 0.1343 -0.3248 -0.5302 1.8823 0.4584 0.2633 0.2006 -0.2587 1.0424 -1.0354 -0.6979 1.2317 0.8605 -1.2653 -0.8798 1.002 -0.1007 -0.2465 1.7988 -1.8283 -1.3094 2.2142 2.0553 1.4753 -2.2405 -1.6255 1.8043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000204C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.5694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18202279195720404889 10948715 1 18410854373564895518 11640471 11 18114177600818321428 12138202 97 17845095245644791558 12173636 292 18121775295070035022 12293681 160 17989208135570889817 12500047 106 18270120257486940492 12633257 1 14851609920172712684 12788726 201 17975406133679784994 12892183 10 14924212803274202581 13134695 92 17828765032308129710 13140716 1 18336830767285843579 13583140 156 16950839331629309873 13681431 1 17695080898144206678 14142880 1 17825099556861933844 14181834 199 18055075350237059190 15163728 17 18337690649328669844 15342168 16 18333449824807017437 15534591 1 18189335847874541304 15906896 17 18043254749808783586 16752209 62 18050839215725079958 167882 2 18411424973572729750 16945 1 18266178516337507659 1741750 31 18338236080421330400 1813 80 17550673214163692054 18186145 218 17131555028220671024 18981168 100 18117589286683342163 19765921 60 18343015571725935499 20510252 161 18052263091798767842 20645476 183 18335979882233865492 21524375 3 18341890779461784184 21731516 1 9727637193568385548 21756936 100 16663487521677961484 22149856 69 18200876164019095849 2255824 54 18123753050174453963 22907989 373 17982467188668001764 23402539 116 18200869703064105340 23419403 2 17477825264586316182 23557571 272 17838623614893838608 23558518 356 18114465668322340722 23559900 14 17986097527076341731 298252 57 18411698824417669344 305870 269 18411138004667819174 394222 165 18261099726247349723 4340502 62 18041285375172080425 474 4 18335701590076074993 5845 1 16973947419649620878 7364860 26 17984978202727252611 81228 2 17624137500285314114 81539 233 18338513032850115389 84936 182 18200029534367624368 9981440 41 18338231678090259202 9999458 23 18116715110356988815 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.07 7.38 3.6 1.43 1.56 2.87 -0.14 -9.16 -1.11 -0.39 -0.3 -0.32 0.32 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 844.57 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 242.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.29 10 0.87 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.29 20 0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 4 -0.18 5 -0.18 6 -0.68 7 0.57 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 6 acceptor 1 6 donor 6 8 11 13 15 17 19 rings 6 9 12 14 16 18 20 rings 20 0 0 0 0 0 0 0 1 1