980413 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 16 16 8 8 8 8 7 7 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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 19 19 19 20 20 20 21 22 23 23 24 24 25 14 16 18 17 19 17 22 25 21 16 18 34 18 21 37 10 11 26 27 12 28 29 13 30 31 14 15 14 32 33 16 17 20 35 36 38 39 40 22 23 24 41 25 42 43 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 39 40 41 42 43 2.0433 -0.6471 0.5181 2.3386 -5.0356 -2.3738 -0.1198 -2.3777 5.987 4.7146 6.0317 3.4949 4.8447 3.573 2.1388 1.2485 1.7085 -1.0102 0.0321 -1.2751 -3.0042 -4.473 -5.36 -6.6244 -6.3732 6.8689 6.0271 4.6165 4.8126 6.0193 6.97 4.7795 5.0163 -0.5438 0.7689 -0.1269 -3.0055 -1.1364 -2.0194 -1.6712 -5.1583 -7.5972 -7.0028 2.1048 2.8062 -2.0478 -2.7653 1.2356 -0.6877 0.6146 1.2093 -0.1013 -0.8877 1.2545 -0.0205 2.1484 1.3593 -0.4637 0.5882 -1.8397 1.5003 -3.394 -3.4187 0.1723 0.2227 -0.5986 -0.0528 1.0616 -0.6956 0.0672 -1.7318 -1.2988 1.0839 1.7712 2.9929 2.5573 -0.2628 -4.0281 -3.7607 1.8597 -3.0287 -2.7805 -4.4359 -1.4801 -0.425 1.7979 0.1242 -1.5663 -0.5563 0.6384 -0.307 0.9589 0.0631 -0.3833 -0.1504 0.2017 0.5696 0.1537 0.1768 0.1661 0.1172 0.0975 0.1061 -0.5735 -0.6057 -1.369 0.3432 0.3612 0.9506 0.6246 -0.1415 0.1143 -1.2343 -0.4901 1.2141 1.6539 0.3382 0.8722 -0.8267 0.3524 -1.1107 0.4144 -0.851 -2.3827 -0.883 -1.4326 1.542 0.9119 -0.6194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000EF5BD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.0018 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261385698698981840 10165383 225 18342738542003875304 10411042 1 17835241143581449358 10493431 412 18341893034483105991 10835480 77 18262792961749893861 10906281 52 17896342284140772077 1100329 8 18269835491958853536 11421498 54 17059783208374335674 11488393 25 17842567249248721494 11578080 2 17272556486073003434 11719270 70 18411695465653354770 11963148 33 18113333128559823130 12236239 1 17489588956776898473 12516196 113 18408324397731869681 12596602 18 17632860849936650593 12788726 201 17346041069719943265 12838862 33 18339906178185510504 13140716 1 18265330801710093504 13402501 40 18333169466252531377 13836976 161 18410579487257758670 14117953 113 18408606941907212605 14790565 3 18338236097490462340 14840074 17 18408321103333120397 16728300 4 17535162485910197074 19141452 34 18341048626785714196 19591789 44 18338514137083958910 20261772 1 18409728495512606386 21033650 10 15575843772945174645 21197605 99 18337961215716403715 21236236 1 18128532850353058526 21267235 1 18410295766788696416 21344244 181 17775018851502174582 21521721 280 18342178899217567624 21623969 137 18409735058222582843 22224240 67 18343297097794029697 23557571 272 17313385565431841117 23558518 356 17760362597462727032 23559900 14 18335979861377006777 25222932 49 17604153726638418027 3178227 256 18410302422991136112 335352 9 18413109468462528774 33824 294 18409730638305706818 338550 245 18263647436101080110 34934 24 18333446564620696283 350125 39 18409729547864392716 4073 2 18041005072278200291 4340502 62 18273217507999830804 5104073 3 18191020114667636617 5486654 2 18342461469273710204 58260988 647 16629142970372128278 59755656 215 18335424534810440462 59755656 520 18272646882966329718 6669772 16 18202569454232264782 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.75 14.61 3.36 0.98 10.14 2.58 -0.24 -4.84 3.8 -0.93 -1.41 0.49 0.02 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1019.055 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 32 35 16 34 21 20 3 8 23 19 40 29 10 33 31 38 7 26 15 28 22 12 25 4 36 37 24 30 17 2 27 18 6 13 11 5 14 9 39 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.28 2 -0.38 21 0.71 22 0.05 23 -0.15 24 -0.15 25 -0.01 3 -0.43 34 0.37 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 5 5 22 23 24 25 rings 6 9 10 11 12 13 14 rings 25 0 0 0 0 0 0 0 1 11