12004541 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 17 8 8 8 7 7 7 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 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 5 13 11 15 16 9 10 9 16 10 35 10 12 16 14 12 18 26 14 20 27 17 19 21 22 19 28 29 30 31 32 23 33 24 34 25 36 25 37 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 10 16 12 26 11 2 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 -7.479 5.2938 -1.5292 0.5371 4.0002 2.7086 3.3157 1.778 3.8166 3.1041 -0.5852 0.7496 5.8417 5.0411 -2.6093 1.6113 -3.7834 -0.9647 -2.3133 7.2564 -4.9529 -3.7657 -6.0939 -4.9067 -6.0708 0.8585 5.2234 -0.3834 -2.974 7.3691 7.907 7.6014 -5.0032 -2.8785 4.2826 -6.9941 -4.8746 -2.2976 -0.2249 0.6723 -0.1488 -0.0652 -0.8805 1.459 0.732 -0.8208 0.7517 1.5358 1.4661 -1.1295 -1.5474 1.0169 -0.1308 0.2176 2.4234 2.0883 -1.5268 0.4839 -0.8331 -0.2926 -1.6096 -1.3395 2.0812 -2.2237 3.216 2.5779 -2.0057 -0.6473 -2.2309 1.2921 -1.0754 1.3066 -0.0708 -2.4222 0.6034 0.8836 0.4895 -1.5461 0.4087 -1.3752 2.0976 0.3028 -0.706 1.0336 0.1298 0.7459 -0.0418 -1.0312 -0.2597 -0.9499 -0.0517 -0.8014 -1.07 0.1774 -0.7701 0.8711 -0.5677 1.0734 0.3539 1.6354 -1.8443 -1.2509 -1.7715 1.1551 0.1461 -0.5866 -1.4953 1.4508 2.4053 -1.1352 1.7947 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B72CBD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.99 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342725335664735888 10076449 9 17775294838053440582 10692045 39 11743295960340739588 10693767 8 15719942528934884794 11545043 162 18340764849474788064 11578080 2 15696000822138488602 11796584 16 18113897148164997251 12035758 1 17703777112508937850 12166972 35 17386010589226710237 12236239 1 16515683316685778797 12403259 118 15195294118611528345 12616971 3 16343696647070397385 12633257 1 17060618919010859639 12788726 201 16443335417667143397 13288520 33 18261111855440896605 13402501 40 18413673504177993127 13544653 18 18202285810048869569 13668630 136 17385725798440775083 13673619 4 18342741814410278184 13685833 64 18411703218686268571 13782708 43 18341611478034255806 14068700 675 17894632547595903604 14123256 34 18261116296495122507 14294032 229 17242725391435409637 14341114 328 15410618120629691521 14556957 393 15792023224831952999 14848160 23 18411417319603073071 14849402 71 15697418049634353882 14931854 50 17168135750698219291 15183329 4 14923940154808355755 15188451 53 18040713650094148798 15238133 3 13326854456666245786 15475509 35 18263630806853354602 15510800 12 18339092557251910031 17138139 8 16950843729622840507 18335252 98 18342741802638394374 18681886 176 17676488367388357420 20281389 69 10735872868155050918 20374829 77 18260830402049662229 20715895 44 9439403536288811882 21033650 10 17022899000600977437 21049683 271 18343866641609746008 21054139 6 17603587396529643594 21150785 3 17312827074287202622 21267235 1 18411984658575188491 21304304 249 18411139177674562855 21307412 95 17968374663296331931 21623969 137 17846779585831781118 21756936 100 11023818453747395685 23522609 53 18121534355563205957 23557571 272 18336541612654692365 23559900 14 18041281057738606092 239999 70 18336542802571175344 2838139 119 10737285787693768115 2916195 48 9367343730537515469 29717793 49 16443348633444646662 3004659 81 17385722525944220677 3178227 256 17704070703451103938 3383291 50 18188211018027414883 392239 28 17275384322152058879 465052 167 18272371979632329972 5104073 3 17488179280313049474 5718773 13 18408602539397292290 59682541 35 18130781275018515146 59682541 52 14056987339545795923 59755656 215 18186518791531409099 6009941 240 18058733490527986777 6138700 20 18260548931547754355 636775 8 18342186519064687190 7495541 125 18343302561636125184 86090 222 18058753349982399791 8863177 126 18342736359743757330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.81 18.27 2.19 1.31 2.78 0.27 -0.14 -15.64 -1.37 1.64 0.01 -0.84 0.17 2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1071.823 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 6 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.49 11 0.09 12 -0.11 13 -0.06 14 -0.14 15 0.09 16 0.77 17 0.05 18 -0.15 19 -0.15 2 -0.06 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.57 5 -0.12 6 -0.66 7 -0.85 8 0.03 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 5 7 10 cation 5 2 5 9 13 14 rings 5 3 11 15 18 19 rings 6 17 21 22 23 24 25 rings 6 5 6 8 9 10 16 rings 25 0 0 0 1 1 0 0 1 1