65041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 13 8 18 9 19 10 21 11 22 12 23 12 13 9 10 14 11 15 12 16 13 17 20 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 8 1 9 10 14 1 1 9 2 8 11 15 1 1 10 3 8 12 16 1 1 11 4 13 9 17 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 -1.3068 1.4282 -2.6525 2.0421 -1.2678 -3.0303 3.9361 -0.572 0.6502 -1.521 1.5697 -2.0487 2.7729 -0.2347 0.327 -1.0375 1.0476 -2.066 0.837 2.5407 -3.1781 2.5259 -1.5895 1.7821 1.4035 0.7178 0.4857 -2.096 -0.8381 -0.6226 1.0323 0.3877 0.0287 -0.3661 -0.9865 -0.9284 1.7712 -0.2787 -0.4828 -1.2078 2.1843 1.888 -1.667 0.0789 -0.0649 -2.7562 0.824 1.1821 -1.3351 -1.4549 0.198 0.8884 0.0636 -0.1461 0.5459 -0.8206 -0.4262 0.1743 0.3066 -0.8829 1.3536 -1.6589 -0.8904 0.3682 1.7834 1.0936 -1.8465 -2.0942 0.8483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE1100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.2528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18261379057887666273 12897270 3 15719671056198487979 13024252 1 14129349459612949517 14115302 16 18334579031405687087 14128692 85 18187368757163849310 15219456 202 18339631356308222880 15310529 11 17603874441493225103 15775835 57 16805601413221530622 16945 1 17988927760015518407 20201158 50 18272644628161382870 20645476 183 17240754056668520643 20653085 51 16805608044603556581 20711983 138 18339648931409168411 20711985 344 18195229049568694865 21061003 4 17561083592513810344 23552423 10 17894628183940570906 23559900 14 18339069403536229130 2748010 2 18197487635308940103 5084963 1 17967534575174665210 75552 356 18339922623957944318 81228 2 17700706068588931480 9939556 21 17676207952920266772 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 226.45 4.82 1.59 1.12 2.39 0.13 0.18 1.42 0.13 -0.59 -0.39 -0.14 -0.31 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 441.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 33 8 23 16 34 5 29 24 4 7 17 26 11 21 20 10 32 25 12 27 9 3 19 30 22 2 28 14 13 6 15 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.34 11 0.34 12 0.66 13 0.45 18 0.4 19 0.4 2 -0.68 20 0.06 21 0.4 22 0.4 23 0.5 3 -0.68 4 -0.68 5 -0.65 6 -0.57 7 -0.57 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 12 anion 13 4 4 0 0 0 0 0 1 41