70291513 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 35 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 15 6 8 4 5 20 21 6 22 23 7 24 25 26 27 28 29 30 11 12 10 13 14 15 16 13 31 14 32 33 34 17 18 35 19 36 19 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 2.4769 -2.3944 -5.6353 -4.6274 -6.9635 -3.2878 -7.9584 -1.0595 1.6574 3.0664 -0.2082 -0.5525 1.1502 0.806 3.5798 3.9193 4.9461 5.2857 5.7991 -5.8039 -5.2249 -5.0189 -4.4756 -7.3922 -6.797 -3.415 -2.9172 -8.9013 -8.1712 -7.5729 -0.5979 -1.1754 1.7999 1.1864 3.5388 5.3658 5.9499 6.863 2.6228 -1.2515 0.4402 -0.3903 0.562 -0.4813 1.4165 -0.9607 -0.3713 -0.0673 -1.1578 -0.4689 -0.863 -0.1741 1.1942 -1.082 1.441 -0.8349 0.4265 -0.0211 1.4413 -1.4008 0.0454 -0.4339 1.008 -0.968 0.5413 1.489 0.9823 2.4302 -1.5406 -0.3274 -1.0226 0.2029 -2.0724 2.4172 -1.6247 0.6186 0.8153 0.3833 -0.4835 0.308 0.2628 -0.4089 -0.5064 0.2696 0.0386 -0.0823 1.3569 -0.9332 1.2414 -1.0487 0.2187 -0.5168 0.0852 -0.6505 -0.3496 -1.4641 -0.6638 0.4796 1.3037 0.4246 1.2503 -1.3829 -0.5582 0.0446 -1.4885 -0.6547 2.2961 -1.8113 2.0987 -1.9952 -0.7568 0.3147 -0.989 -0.4537 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430903900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.3777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15791736308516402981 10354089 29 16950283996858353167 106641 1 14779273037406599997 11089746 13 18410852179305930191 11646440 116 18040444282815121741 12236239 1 18334293167637362603 12596602 18 13479125775106024165 12730499 353 18259990357348408242 13073987 5 11674866785055176015 13167372 99 18202287961753612681 13533116 47 17968652718513451410 13668630 136 11959723877182465677 13862211 1 13614526242156257743 13968360 50 16702024136778094055 1420 363 10015865383840174095 14251752 14 16917348113353253909 14251764 18 13767933429654313201 14933364 13 18410295818032761967 15048467 5 18410012151894814551 15183329 4 17918278636389086033 15716309 27 11746938694451086241 17492 89 11531574027176590504 17859628 70 11314566720148694280 18222031 100 13542467574603456466 18335252 114 18201431463781252845 20157964 124 18059860553632046231 20281389 69 18040995116554687029 21033648 29 18188205528040474984 21150785 3 13758070818151741402 221357 26 18343019969372137000 22224240 67 16370727045881609971 22289505 5 18342740736911504840 23402539 116 18272086123799715455 23536379 177 18201721756003938735 23559900 14 18272932760585361226 2838139 119 18273211998348516013 293599 30 18113336414430654715 29717793 49 17060347309842994652 3009799 131 15052011260363300467 3545911 37 17967816033646863323 4073 2 18187650266099995619 4340502 62 11602540935770636576 465052 167 12324237261118089210 5385378 56 17241042107282412091 5718773 13 11455353678127306620 59682541 52 18130234765698827830 59755656 520 18186516618826479187 633830 44 18190451839012445502 8272917 22 18202006512705097950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.08 17.33 1.77 1.04 32.06 1.22 -0.16 7.07 3.41 -1.21 -0.36 -0.07 -0.15 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 803.138 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 25 15 30 19 5 14 13 11 21 18 28 9 16 17 23 7 6 27 10 22 20 24 26 3 8 2 12 4 29 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.11 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 6 0.28 8 0.08 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 5 1 1 hydrophobe 1 2 acceptor 1 7 hydrophobe 6 10 15 16 17 18 19 rings 6 8 9 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 1