54680905 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 16 9 9 9 8 8 7 7 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 13 14 14 15 16 18 18 19 20 21 21 22 22 23 23 24 24 25 12 13 17 17 17 16 31 19 10 19 27 12 15 10 11 12 13 14 17 16 15 26 18 20 21 22 20 28 23 29 24 30 25 32 25 33 34 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 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 -1.0307 0.481 -1.2662 -1.2642 -3.9759 -5.3638 -3.1013 1.3478 -0.6814 -2.0889 0.1 0.0078 -2.4219 1.4864 2.0382 -3.7627 -0.4794 3.4742 -4.4399 -4.7436 4.2364 4.0975 5.6221 5.483 6.2453 2.1239 -2.8479 -5.79 3.7702 3.5207 -4.9368 6.2156 5.9686 7.3241 2.53 -3.5505 -2.8005 -2.8834 3.3608 -1.1932 -0.7455 1.3377 -0.032 0.2058 -1.2054 1.1765 1.5443 -1.0889 0.1786 2.0051 -2.5841 0.3455 -0.382 1.0881 -0.2125 1.0644 -0.0517 1.2254 0.6673 -1.9674 -1.7266 1.3733 -0.7715 1.5036 3.5132 -0.4849 1.7845 0.7927 -0.0943 0.1377 1.1926 -0.9746 -0.1343 0.0365 0.024 -0.0467 0.0023 -0.0094 0.0474 -0.0422 -0.0608 0.0441 -0.0032 -0.0815 0.0998 -0.0095 0.0073 -0.0492 -1.0357 1.0103 -1.0423 1.004 -0.0223 0.0838 0.0617 -0.0629 -1.8438 1.821 -0.1426 -1.842 1.7985 -0.0273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03425D4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.8746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268972329120053576 10411042 1 17833833050979278883 10675989 125 17251728076457878253 1100329 8 18265331905268794585 11488393 25 17487070963311857207 11578080 2 17097764661378227999 12011746 2 18409445908033825695 12035758 1 18339651160354790075 12236239 1 17603584136670499536 12390115 104 18271254823989271465 12403259 415 18201716258588406776 12403814 3 17313096462550767772 12838862 33 18338498804087856309 13140716 1 18048033265986753843 13402501 40 18272651264297298680 13544592 145 18272941496991556734 13862211 1 18409444825496565995 14787075 74 18201994469242077833 14790565 3 18409736157550419276 15042514 8 18192997243144309603 15131766 46 15793437369227185822 15196674 1 18338516335305328628 15927050 60 18410572873172848162 16087824 20 18411134699068139013 173720 79 18113890564117282530 17980427 23 17530977864491738693 19591789 44 18411417289121499133 20028762 73 18128537261727992727 20197701 30 18412259510860099942 20510252 161 18271806800343371720 21033648 29 18272358785419567848 21236236 1 18411983550816738377 21267235 1 18410300246075517805 21279426 13 18269840813760469484 22122407 14 15647060351908831740 22182313 1 18268455510355913998 22224240 67 18411424999379281585 22393880 68 18196376922437968725 23227448 37 18269833276035277836 23366157 5 17681277663476221018 23402539 116 18341888623351324100 23557571 272 18343310275212876700 23559900 14 17908414754162302611 283562 15 18340488876688832881 2916195 48 18273207617138937472 3004659 81 18335989658745495854 3178227 256 18264221347602286323 350125 39 18409731789768950829 3759504 43 18113341924694392962 4073 2 18262237841964321826 474229 33 18409728473858408851 5104073 3 18264210210309067385 5265222 85 18339653360232457758 5283173 99 18343581863169421584 5486654 2 18410857659273087573 59755656 215 18411135823272942967 59755656 520 18335696140052830742 6138700 20 18267309716751224766 9709674 26 18272653489337946804 9981440 41 18260834765399169883 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.82 12.06 3.12 0.84 9.08 1.56 -0.01 -4.75 0.37 -3.09 -0.16 0.79 0.08 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1064.985 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.06 11 -0.14 12 0.3 13 -0.01 14 -0.15 15 0.31 16 0.12 17 1.16 19 0.62 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.45 32 0.15 33 0.15 34 0.15 4 -0.34 5 -0.53 6 -0.57 7 -0.49 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 9 10 12 13 rings 6 18 21 22 23 24 25 rings 6 7 10 13 16 19 20 rings 6 8 9 11 12 14 15 rings 25 0 0 0 0 0 0 0 1 9