664033 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 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 13 16 18 18 8 10 13 7 8 11 12 9 19 20 21 22 10 23 24 25 26 27 28 29 30 31 32 14 15 16 17 33 34 18 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 3.4575 -0.3698 2.8564 4.5259 -1.5061 -2.4413 -3.832 -1.5467 -3.749 -2.8179 -2.6153 -1.7767 -0.3672 0.9382 1.5042 1.6114 2.691 3.4375 -4.4387 -4.3708 -0.5428 -1.9421 -4.75 -3.3919 -3.2254 -2.7297 -3.0786 -1.6494 -3.2516 -2.4023 -0.8072 -1.6032 0.9423 1.2995 1.8064 -2.6465 -0.6786 0.7333 -0.9501 1.3596 0.7523 0.2911 -0.5801 -1.5585 2.5462 1.8791 -1.5844 -0.938 0.0043 -1.2418 0.5747 0.231 1.4587 0.5815 0.6912 0.0202 -1.018 -0.407 -1.8375 -2.476 2.2289 3.0029 3.3225 2.637 2.3415 1.0814 0.2363 -1.9315 -1.893 -0.9136 1.3748 0.7882 0.1997 0.3214 0.0132 0.9889 -0.7356 -0.0263 1.2856 -0.9677 -0.2886 -0.0479 -0.9672 1.0612 -0.7182 0.5253 -0.5669 0.9549 1.1535 1.9764 -0.8199 -1.7575 0.9527 -0.6165 2.2266 1.5291 0.8462 -1.4528 -0.7503 -1.6963 -1.8665 1.832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A21E100000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.8951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18272652333517367057 10646746 165 18272087193283384824 11132069 177 18410013213100032829 11471102 22 16226038994783061050 11640471 11 18333455352171048436 12173636 292 18058170519009921093 12251169 10 17894346657645577860 12403814 3 18114461180909275277 12633257 1 17022908917247758824 12788726 201 17684377535122409586 13583140 156 17095527253757533265 13764800 53 18272379633263967267 13965767 371 17975415715778209088 14614273 12 18338511933538824397 14739800 52 18126550444580436288 14787075 74 17103707881934306403 15209294 21 18263066847524212608 15342168 16 18194417601898718873 15775835 57 18408042896531213480 16945 1 18200603621176382135 17357779 13 14617936259256509429 18186145 218 17131567071546404026 19107657 47 17167857560717030484 192875 21 18334568070728606765 20510252 161 18202847664532111403 20525323 117 18341047420237455515 20671657 1 17838909135360333983 20715895 44 17681537157612366061 21524375 3 18409168800828105258 23402539 116 18129648815852612223 23557571 272 17632012077951144391 23559900 14 18200594692197914774 2838139 119 17024002931833861325 350125 39 18127421050992633999 474 4 17604149345644771884 7097593 13 17750507386811643226 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.78 7.46 2.42 1.41 2.55 0.28 -0.01 2.89 0.08 -0.92 -0.31 0.76 0.42 -1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 723.989 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 40 12 36 19 27 42 10 20 30 2 11 34 35 9 17 31 18 45 13 7 5 37 32 26 14 38 44 6 22 43 4 41 39 21 23 33 28 1 25 24 16 3 15 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.11 10 0.3 13 0.62 14 0.01 15 -0.15 16 -0.07 17 0.12 18 0.71 2 -0.57 3 -0.23 33 0.15 34 0.15 4 -0.57 5 -0.66 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 3 6 11 12 hydrophobe 6 3 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 1