46948651 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 8 8 8 8 7 7 6 6 6 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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 20 20 21 21 23 23 24 24 25 26 26 26 27 27 29 29 29 10 18 22 26 19 28 29 19 23 40 25 28 8 9 12 10 15 13 16 11 14 19 14 30 17 20 31 18 32 21 33 22 34 35 36 37 38 22 39 24 25 27 41 42 43 44 45 28 46 47 48 49 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 47 48 49 -0.5613 7.8256 -2.4348 -8.2385 -2.7371 -6.3214 2.2918 1.4563 3.7206 0.0821 -0.5293 1.7057 4.5165 0.3202 1.6473 4.3044 5.896 0.3948 -1.9677 3.9266 5.6838 6.4796 -4.1474 -4.7487 -4.9708 8.3555 -6.1356 -6.8701 -8.9442 2.3284 -0.0887 2.5807 3.6989 6.5269 0.0339 3.2259 3.4117 4.6964 6.0711 -2.2397 -4.1479 -4.6154 9.4388 7.9738 8.1913 -6.62 -8.7108 -8.7317 -10.0149 -1.4401 -0.3059 2.1696 -0.5044 -0.1325 0.7863 0.4852 -0.5497 0.2884 -0.3341 0.8507 1.689 0.6141 1.8659 -1.8694 -0.2367 0.4144 -2.3638 1.0283 1.1789 -0.4367 -0.111 -0.2628 -1.5026 0.8409 -0.8465 -1.5991 -0.4355 0.719 2.5066 2.8165 -2.3984 -0.4962 0.6642 -3.306 0.4705 2.1234 1.3919 -0.8482 -1.0086 -2.3996 1.8498 -0.9347 -1.8552 -0.1727 -2.5585 1.4233 1.1614 0.4988 -0.8458 0.2933 -0.1727 0.2796 0.1663 0.0686 0.0996 -0.3561 0.1308 -0.3767 0.0288 0.5141 -0.9676 0.4788 -0.8438 1.2838 -0.913 -1.1257 -0.0109 -2.22 1.3383 0.2399 0.1993 0.3862 0.0468 1.5029 0.4145 0.2523 0.1083 0.8721 0.8149 -0.9756 2.1494 -1.7626 -1.5112 -2.6735 -2.0159 -2.9702 2.264 0.3082 0.5108 -0.1039 1.3701 1.6941 2.3507 0.5599 0.9139 -0.8707 0.1531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC612B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.2044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18272927254779893448 10050765 1 18054232020507575009 10299344 5 17894349986366577785 106641 1 18342170086297759824 11135926 11 18341604907146016511 11524674 6 17704072923965358647 11646440 116 17489591173127619304 11719270 70 18341895177661886895 11963148 33 18410288138015351047 12035758 1 17632287996025852520 12166972 35 17458065984252516908 12236239 1 18113900468644150460 12516196 113 17775569741366314785 12838862 33 18130775751458171279 13533116 47 16950557770921746912 13540713 4 17913493436946253516 14251764 46 17603586326866177457 15183329 4 16370721534826756585 15198563 99 14201665429909278558 15840311 113 18261396689852601772 15849732 13 18408321095270686788 15927050 60 17551794046093566684 18608769 82 18201717374894346327 19841028 212 17822846477813250658 20028762 73 17702944871768386407 20771845 171 18187660076522620806 21150785 3 13551471462211273155 21267235 1 18411138026828464472 21781051 124 18338815493122054198 21792934 111 18271799134175077016 21792961 116 18187354399177888853 22149856 69 18058748913549233563 22224240 67 17846776321419382423 22311459 1 18343584048816995981 22956985 138 17976539412783995254 23516275 137 17677625167801477283 23522609 53 18044687302176319445 23559900 14 16081661079352711388 23569917 315 18341621369645359638 249057 25 17822304456992804084 249057 3 16298109808798709714 3004659 81 17821726152483319760 3178227 256 18272654566652142624 335352 9 18271807955546746781 350125 39 18341613745502837252 4093350 32 16343714183580038751 4325135 7 18113901559117333837 465052 167 18261396684301560914 469060 322 18129399140935587736 5104073 3 18058454192387200819 5283156 175 17967814942007771424 58260988 647 15338020576267269780 59682541 35 18130503119170523890 59755656 215 18131077017127509815 6081469 158 15936405633045980886 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.37 23.47 1.79 1.19 18.87 0.22 -0.25 2.65 6.3 0.83 -0.29 -2.32 0.05 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1249.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 13 24 26 21 3 18 16 22 7 9 19 14 23 11 2 15 27 5 25 20 12 6 17 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 10 0.14 11 0.09 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.01 19 0.54 2 -0.36 20 0.14 21 -0.15 22 0.08 23 0.12 24 -0.15 25 0.16 26 0.28 27 -0.15 28 0.39 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 46 0.15 5 -0.55 6 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 8 10 15 18 rings 6 6 23 24 25 27 28 rings 6 7 8 10 11 12 14 rings 6 9 13 16 17 21 22 rings 29 0 0 0 0 0 0 0 1 2