53438766 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 16 8 8 8 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 1 1 1 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 15 46 6 7 10 8 14 11 23 24 13 25 26 10 12 15 27 16 28 29 14 18 17 30 31 32 19 21 33 34 22 35 36 20 37 20 38 39 40 41 42 43 44 45 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 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 3.5799 3.4251 4.9929 2.8159 -0.8447 -1.4116 -1.6975 -2.8893 1.3717 0.538 -1.6511 0.7952 -3.5447 -0.5983 2.765 -2.5573 -5.0609 1.6295 3.5788 3.0121 -2.5391 -5.7096 -1.3129 -2.7278 -3.3953 -3.0689 0.9143 -0.6221 -1.9649 -3.1223 -3.3169 -1.0492 -3.5865 -2.2337 -5.4892 -5.2983 1.2084 4.6587 3.6454 -2.8903 -3.1928 -1.5284 -5.5182 -6.7932 -5.3254 2.5069 -0.9347 -2.0832 -0.616 -1.3448 -0.4379 0.7162 -1.5971 0.8309 0.5449 -0.5244 -2.7338 1.7186 1.6947 1.7882 0.4752 -3.8977 1.7729 2.7876 1.5469 2.701 -5.0034 2.5959 -1.9837 -1.3213 -0.1332 1.3101 -1.4636 -3.096 -2.3508 2.7072 1.2732 2.6875 -3.5418 -4.3053 0.7638 2.2191 3.6995 1.5221 3.5352 -4.6344 -5.8256 -5.4032 2.1553 2.6394 3.6209 -2.3849 0.7445 -0.4045 0.8483 1.9083 0.1225 -0.41 0.5231 -0.5962 -0.0769 0.2885 -0.5079 -0.6184 0.4908 -0.7787 0.0834 -0.1071 0.313 -0.9838 -0.2852 -0.8177 -1.1506 1.4145 1.4783 0.7639 -0.6965 -1.5698 0.6731 -0.6263 -1.4875 0.4753 1.4784 -1.1953 0.0192 0.8576 0.3208 -0.6596 -1.4023 -0.1768 -1.1054 -2.1195 -0.843 -1.2806 2.3982 1.267 1.4162 -0.5959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F692E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.2805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18266461095094426854 1100329 8 18407757032250959184 11578080 2 17915451903389366088 12293681 160 16533434180798489333 12553582 1 18043234765937468978 12715332 25 18336261254242312705 12788726 201 18127688443188254263 13140716 1 18333731342569623832 13540713 5 18189052169590462676 14022347 108 18045232548379092890 14178342 30 18193543696001759472 14790565 3 18192158088044351260 15099037 8 18264199390959575634 15442244 35 18334853943878272852 15475509 8 17910698478673549820 16728300 4 16956456457347361474 16945 1 18187632579830599036 17492 89 18264485272963654770 19141452 34 18410852136192895810 19319366 153 17459764631249823754 19591789 44 17832987148347580478 20028762 73 18270959034614245407 20739085 24 17905618696213810937 21033648 29 18126825132548807865 21267235 1 17970351421735054016 21421861 104 18191598659689572115 21478907 32 18121494919827089295 21501502 16 18262235650528869124 23184049 59 18261394390736686497 23558518 356 18117842320122874467 23559900 14 18342455950683781556 23598288 3 18128816520094708175 23622692 118 18193263312099495374 25147074 1 18115305712749320636 283562 15 17615974747493693549 2871803 45 17757829309766518934 335352 9 18335139743860729220 34934 24 18334859433247546780 38695281 34 18267017255326700989 46194498 28 16235025565326503703 465052 167 17750813064182300321 5104073 3 18333731350933049960 53777708 50 18263924513231771940 7164475 11 18121494915093888895 7832392 63 18335985354307472460 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 438.99 9.17 5.03 1.14 3.25 6.21 0.25 -4 3.01 5.86 -1.46 -0.05 0.05 -3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 903.335 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 254 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 30 18 17 26 23 16 32 2 29 24 27 10 9 20 21 8 22 4 28 31 25 19 3 11 12 6 5 7 13 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.15 14 -0.15 15 -0.01 18 -0.15 19 -0.15 2 -0.68 20 -0.15 27 0.15 3 -0.65 32 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 46 0.5 5 -0.14 6 -0.14 7 0.14 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 9 10 12 14 rings 6 9 12 15 18 19 20 rings 22 0 0 0 0 0 0 0 1 1