137135 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 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 2 4 5 12 3 13 14 6 7 15 16 17 11 18 8 19 9 20 10 21 10 22 23 24 25 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 4 5 12 3 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 1.9642 0.8578 -0.5226 3.1809 2.3872 -1.2949 -0.9905 -2.5697 -2.2651 -3.0548 2.3075 1.5964 0.84 1.0763 2.9126 3.9791 3.588 2.7819 -0.9252 -0.3858 -3.1845 -2.643 -4.0473 2.6289 1.9226 -0.4609 -0.9084 -0.4474 -1.3813 0.9652 -1.2553 0.7747 -0.8296 1.2005 0.3984 1.9442 -0.5571 -2.0054 -0.5705 -2.4155 -1.0776 -1.368 1.2036 -2.2119 1.4058 -1.4539 2.1562 0.7298 2.95 1.7628 0.1757 -0.8012 -0.3965 0.0459 -0.0827 0.4222 -0.8519 0.7956 -0.4783 0.3455 0.8259 1.2063 -0.8648 -1.8237 0.2879 0.7326 -0.9716 -1.0676 0.7801 -1.4966 1.4375 -0.8293 0.6364 0.5788 1.8231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000217AF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18191861228858367346 10608611 8 18409444782436240236 10857977 72 17895198843639681441 12162725 195 18059576854168127297 12251169 10 18411699893780370106 124424 183 18263637364666670702 12696612 119 18262519307312205340 12932764 1 18340214071495379534 14648413 74 18410853252905433312 15219456 202 18409448094035081168 15775835 57 18058169595211916976 16945 1 18200597990547947871 17357990 137 16414934001249404536 17804303 29 18188779331539867510 17841504 4 18410571752158983922 19973954 147 18410292510285783116 20201158 50 18340487751058968534 20528008 55 18335136514303544711 20645464 45 18410859832663513975 20715346 28 18259982686557377181 21130352 189 18341607058597109216 21501502 16 18341328989144439943 23388829 49 17619348049299293511 2748010 2 18334574650549542701 369184 2 18408602565435530151 5084963 1 17895482435697691575 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 226.37 5.14 1.74 0.93 0.54 0.4 -0.01 0.21 0.93 0.9 0.23 -0.12 0.07 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 455.197 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 129.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 11 5 8 9 7 6 3 10 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 0.14 10 -0.15 11 -0.3 18 0.15 19 0.15 2 0.14 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.14 5 -0.29 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 11 hydrophobe 1 4 hydrophobe 6 3 6 7 8 9 10 rings 11 1 0 1 0 0 0 0 1 1