13891338 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 8 8 8 8 7 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 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 15 16 17 18 18 19 19 20 20 21 23 23 23 12 14 22 23 22 9 10 15 19 16 30 31 9 11 14 12 13 15 13 24 16 25 17 18 17 26 20 27 21 22 21 28 29 32 33 34 2 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 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 -3.0715 -3.9592 4.3428 5.9458 -0.9521 2.4278 -5.6638 -2.3887 -2.1708 0.0924 -1.2895 -3.2871 -0.0221 -3.7439 1.3775 -4.6624 -4.8472 1.4863 3.6453 2.7552 3.8605 4.7637 5.3611 -1.4013 0.8311 -5.8416 0.6294 2.8826 4.8518 -5.4484 -6.6203 6.0698 5.8754 4.8805 2.3138 -2.8302 -1.6537 -0.026 0.8348 -0.0941 1.4203 -1.0879 0.2474 0.0422 -1.8764 1.1344 -1.3036 -1.6522 0.7002 0.5571 -0.7382 2.0472 0.4937 2.6159 1.8312 -0.3728 -2.6028 -2.9295 -1.9176 -1.1747 2.6638 3.6681 2.2717 2.3877 1.0921 -2.706 -2.2959 -3.5692 -0.6449 0.481 -0.5548 -0.3527 -0.0076 0.0267 -0.7681 0.2678 -0.0261 0.3215 0.603 -0.3873 0.6316 0.2256 0.3319 -0.4277 -0.1394 0.6371 0.0285 0.6285 0.3192 -0.3015 -0.8919 0.8448 0.902 -0.1646 0.8885 0.8644 0.312 -0.9742 -0.8149 -0.0649 -1.8074 -1.0657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D3F70A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18413102888304079904 1100329 8 17185593512249224912 11405975 8 18342741831616241921 11719270 70 18342454877447931040 12236239 1 16950280710897187316 12403259 226 18339640148064209609 12403259 415 18409447033210113057 13134695 92 17489580178101467040 13402501 40 18411140212719145350 13533116 47 18060701714750880752 13544592 145 18408603660325032556 13583140 156 17201628081253934880 14341114 176 18410296925707569609 14573314 32 18408041822989732726 14790565 3 17403463970265645073 14866123 147 17767414482796630592 15099037 51 18411699872352850378 15183329 4 18336829689222379370 15196674 1 18337389451935618209 15961568 22 17678174013251453700 17349148 13 16487264274324014478 17492 89 18339924947161309238 17844677 252 18338524143735480761 18186145 218 18187634830018727213 200 152 17632859732717561177 20645477 70 17988934396457415564 20832881 197 18411419471387008946 21065198 57 18340485672447797569 21065201 7 18188201104371677617 21267235 1 18261679276792941659 21279426 13 18410010992306463815 21521239 73 18129925859087621047 221357 26 18412821378524291861 221490 88 18339365278841775512 2215653 11 18342174445030110622 22393880 68 18333723620123466971 23402539 116 18409161143143821477 23559900 14 18411975879773123760 23569914 152 17765122022828690007 3004659 81 18188213105428498926 3298306 158 18412827958367080686 335352 9 18410291394032097429 3421961 26 18272370884895626528 350125 39 18335421227817692769 3545911 37 18334010593106579341 4073 2 18260551173045520106 4214541 1 18410011056862978321 495365 180 17846205722535343856 4990 188 18408603673563362458 5104073 3 18338795718696485025 5207 123 18272093739019330790 5281201 14 18411140281153726812 59755656 215 18334572400371866335 6138700 20 18267023856496957574 633830 44 18187635959610826859 77779 3 18338233876907967665 90127 26 18041282170250946761 9709674 26 18264772240775678210 9995097 60 18342453785682466056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.91 12.88 2.81 0.8 3.62 0.34 0.01 2.63 3.27 0.87 -0.07 0.02 0.04 2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 967.444 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 7 2 8 3 9 5 6 11 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.31 11 -0.15 12 0.47 13 -0.15 14 0.47 15 0.31 16 0.11 17 -0.14 18 -0.15 19 0.4 2 -0.57 20 -0.15 21 -0.15 22 0.63 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.4 31 0.4 4 -0.57 5 -0.62 6 -0.62 7 -0.9 8 0.09 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 5 8 9 10 11 13 rings 6 6 15 18 19 20 21 rings 6 8 9 12 14 16 17 rings 23 0 0 0 0 0 0 0 1 3