68611652 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 16 8 7 7 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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 10 15 14 36 5 6 13 10 16 8 9 14 21 22 10 11 12 11 23 12 24 25 26 27 28 29 30 31 16 17 18 19 32 20 33 20 34 35 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 2.2651 -5.8827 -4.2649 2.0518 -2.8583 -5.0423 -0.0762 -2.1188 -2.2069 1.3637 -0.7278 -0.8158 -4.9512 -5.2307 3.7229 3.4068 5.0508 4.4587 6.0729 5.7829 -4.6188 -6.0344 -2.5796 -2.7214 -0.2142 -0.3297 -4.7511 -4.6609 -6.0387 -4.2857 -5.8593 5.2847 4.2436 7.1077 6.591 -6.0015 -1.6053 1.0507 -0.4716 0.965 -0.392 0.6527 -0.2342 -1.4823 0.777 -0.1527 -1.4033 0.8558 -1.6815 1.6697 -0.6866 0.675 -1.1384 1.6157 -0.1867 1.1729 1.1065 0.2982 -2.4111 1.6575 -2.2765 1.776 -1.9161 -2.5312 -1.5809 2.087 2.4942 -2.1984 2.6804 -0.5152 1.8986 1.7338 0.0047 -1.41 0.3225 0.0367 0.2575 0.8046 0.1268 -0.201 0.6508 0.0594 -0.2663 0.5855 -0.085 -0.3081 -0.056 -0.0293 -0.1225 -0.0708 -0.1624 -0.137 1.7074 1.114 -0.5227 1.0189 -0.6571 0.9008 -1.1364 0.5429 0.0071 -0.6658 0.0434 -0.1427 -0.0515 -0.2141 -0.1688 -2.0917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0416EE4400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.0196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.593 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16415481545187114834 11089746 13 17632572751782830640 11315181 36 18060144253850027376 12091667 2 18040719177558549955 12107183 9 17692257339725977402 12236239 1 18410294722520890826 12616971 3 12396590645164091731 13167372 99 18410013200294440648 13533116 47 17131274554736614606 13785724 45 17834394519559496898 14251752 14 18335979792039649656 14251764 18 18272939336628450523 14528608 73 18413108381234272982 15183329 4 18411135809828748128 15196674 1 18412828001284513634 17834072 33 18271807951505136062 17844677 252 18335148630190184297 18927931 339 8502655918119068529 19489759 90 17675925408992512825 200 152 18131634495155309378 20281389 69 18333731329526609073 20511986 3 18341600543189743522 20621476 66 18270687450952816833 20645477 56 18113333098710426277 20645477 70 18342743992639276646 21150785 3 18131343125301734847 21236236 1 18341613750562552655 21267235 1 18342187669640836898 21709351 56 18408882970965365045 23402539 116 18201717362225702941 23402655 69 18343581832613929687 23536379 177 18335421265960507290 23559900 14 18201996663885892520 2838139 119 18410569548973091173 29717793 49 17775290430889409180 300161 21 18342453759986320296 3004659 81 18410577271671890154 3014965 18 18262234409520970122 335352 9 18412266113084872046 34797466 226 16916798447855349064 34934 24 18410290306888484578 3545911 37 18412267237369056834 4073 2 17968384549698819146 4214541 1 18412547621471527585 42788 4 18411140251051824586 4340502 62 17385449808042220170 4463277 17 18410295813368633504 474 4 18041848432172584072 5104073 3 18412266159522449794 5283173 99 18335416820954848453 542803 24 17313107466541673428 559249 180 18411697681761787066 59755656 215 18338802213219863878 59755656 520 17458062677096024315 7495541 125 17418091065955364922 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.61 15.36 1.78 0.78 0.3 0.13 -0.07 -3.63 -1.92 0.44 -0.13 0.71 -0.13 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 855.958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 12 14 9 5 13 4 7 11 6 2 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.33 11 -0.15 12 -0.15 13 0.37 14 0.28 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 4 -0.57 5 0.1 6 0.37 7 0.05 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 3 cation 1 4 acceptor 5 1 4 10 15 16 rings 6 15 16 17 18 19 20 rings 6 5 7 8 9 11 12 rings 20 0 0 0 0 0 0 0 1 1