5867566 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 8 7 7 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 2 2 2 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 9 3 8 27 5 5 6 7 10 23 11 24 13 14 15 16 12 25 12 26 28 17 29 18 30 19 31 20 32 21 33 21 34 22 35 22 36 37 38 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 3 -1 2 5 4 1 2 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 -1.1256 1.0394 -0.1182 -2.5359 -1.1638 -2.7991 -3.5889 2.265 -0.2543 -4.1152 -4.9051 -5.1681 3.4618 2.2975 -0.0162 0.3258 4.6795 3.5153 0.851 1.1932 4.7063 1.4557 -1.9898 -3.424 -4.3201 -5.7257 1.0432 -6.1929 3.455 1.3902 -0.4876 0.1209 5.6068 3.5367 1.0512 1.6642 5.6544 2.1301 -0.9813 0.5955 1.1332 0.6328 0.3554 1.5717 -0.0405 1.0477 -1.7924 1.8378 0.2254 1.1646 0.446 2.1033 -1.4749 -2.8724 0.8959 2.553 -2.2832 -3.6807 1.9493 -3.3861 2.1025 -0.7639 2.5686 -0.2952 -0.1717 1.3724 -0.3769 2.598 -0.644 -3.0993 0.4256 3.3733 -2.0576 -4.5393 2.2994 -4.0161 1.0199 1.0493 0.6231 0.2367 0.6302 -0.7607 0.856 0.5354 0.282 -1.1385 0.4781 -0.5192 0.9363 -0.3809 -1.035 0.9059 0.4261 -0.8912 -1.7699 0.1709 -0.4877 -1.167 -1.2554 1.6504 -1.9154 0.9632 1.7107 -0.8127 1.6469 -0.7173 -1.5485 1.9472 0.7399 -1.6027 -2.8133 0.6405 -0.8852 -1.7396 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0059882E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 92.9803 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 10369192 42 18335426802374474861 10764073 3 16302292187510840798 107951 10 18114754844892610354 10871710 139 16819417120301192005 11488393 25 18199765681789824611 11578080 2 17025986330034423695 11963148 33 18264198287939880419 12173636 292 18191581071898286524 12592029 89 18409449171945291842 12788726 201 17762889262209335790 13257819 101 17677315161214021941 13257819 37 18264785422140774478 133893 2 18126302847418941738 13681431 1 17911802362271843726 14251751 93 18341326807411719567 15163728 17 18115046133210164149 15502722 9 18340486651911097263 15664445 248 17624143698271366543 15849732 13 18335690612878054082 16752209 62 18055342793819500826 167882 2 18338800014064739142 1813 80 17341537336880410607 20197701 30 18341044198663778388 20554085 129 17988340633981585872 20567600 347 18342177769145094926 20645476 183 18264208196006198048 21344244 246 18201439134445287350 21524375 3 18341331183851538283 22182313 1 18042135284632874897 22907989 373 17908145730184584933 23114952 82 18265612079123804229 23366157 5 18118973490012637755 23419403 2 17764077632109608882 23559900 14 18047186358998554547 23598288 3 17974290129814870442 249057 3 18339928216813031036 266924 87 18270122283989357032 298252 57 18337105765245858056 3298306 158 18411703188120266172 340366 18 18189345718100265356 3759504 43 18336265768337284922 4280585 95 17690555282673031130 474 4 18410855443074971123 59755656 215 18337954485048417925 6138700 20 18268151959980343014 633830 44 17274824700766962137 6669772 16 18272093794859505590 81228 2 17405688759229790363 81539 233 18411416189694462251 8272917 22 18338233756675140233 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.92 9.14 3.92 1.28 4.51 3.92 -0.27 -8.74 -0.5 -3.23 -1.17 -0.05 0.4 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 952.885 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 20 16 18 8 6 2 17 5 7 13 12 15 14 9 11 4 10 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.23 10 -0.15 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 -0.15 2 -0.46 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.09 5 0.51 6 -0.15 7 -0.15 8 0.1 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 2 donor 6 4 6 7 10 11 12 rings 6 8 13 14 17 18 21 rings 6 9 15 16 19 20 22 rings 22 0 0 0 1 1 0 0 1 1