21492325 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 16 8 8 8 8 7 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 2 2 3 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14 14 15 16 17 17 17 3 4 5 9 12 24 28 13 17 23 8 9 11 10 12 14 13 18 15 19 16 15 16 20 21 22 25 26 27 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 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 -2.7488 0.8924 -2.6805 -4.0727 -2.2339 3.9721 -0.2066 0.6546 -1.5953 2.0433 0.3459 0.1022 2.575 -2.1268 1.7281 -1.2798 4.6308 2.7224 -0.2437 -3.1953 2.1117 -1.71 4.5278 0.3311 4.3395 4.4234 5.7146 -3.1897 1.2036 -3.4475 1.8571 0.6282 2.1739 0.6317 0.0795 -1.0432 -0.1217 -0.8422 1.3701 -2.3338 0.4472 -1.4112 1.551 -2.5152 1.7722 -1.6928 2.2776 -1.5986 2.5663 -3.5129 -0.2056 -4.241 1.9347 2.6782 1.6178 2.693 0.0929 -0.0119 -1.4009 0.2517 1.0415 -0.1888 -0.0032 -0.0273 0.0578 -0.0888 -0.0406 0.01 -0.1251 0.0947 -0.1009 0.0708 0.3682 -0.1084 -0.0772 0.139 -0.1476 0.0991 -0.3313 0.0205 1.4112 -0.2098 0.3482 -1.5188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0147F26500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.8923 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18055052506487882024 10411042 1 17186159211589084966 10493431 412 18412552019687279145 10608611 8 18198623431332350144 10967382 1 18338519642409054034 11680986 33 18337403629591332163 12173636 292 18411418440336635412 12390115 104 18198926849128353040 13140716 1 18337393734266101322 13380535 76 18409449180693643955 13583140 156 16805869771379129848 14614273 12 18333446551978134149 15042514 8 17976544132646858234 15309172 13 18408890624275553656 16945 1 18050005484914998127 1741750 31 18412544340496380128 18186145 218 18340774749796216684 193761 8 18410577245264406491 19591789 44 18338524010665483998 204376 136 18409732863093666672 20510252 161 18199191861294425530 20645477 56 18338802324751921592 20671657 1 18195533592740795278 20711985 365 18121783000014581956 212916 134 18271506672718956944 21524375 3 18335421270192326787 2334 1 18410294726678831422 23402539 116 18054502775510153007 23419403 2 16756575117594223328 23557571 272 18055368078750882556 23559900 14 18272375287511625836 238 59 17611991955779543357 25 1 18338797810340113669 257057 1 17260463098690763894 2748010 2 18338529568289835606 305870 269 18335981986968514986 3071541 12 18124320393636631050 3091708 16 9121756808683225594 350125 39 18193563487047308113 43471831 8 18408040714888709482 53812653 166 18413670227281008984 54173680 148 17905328777474067770 5939293 188 17474950926505696051 633830 44 18058736792719488084 69090 78 18410571812061627109 6992083 37 18041845128847206012 7364860 26 18196937664762790934 81228 2 17833541680270479947 84936 182 18057598759561709088 9709674 26 18200038481475202062 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 325.24 6.09 3.1 0.75 4.38 2.05 0.07 -4.29 -0.31 -0.93 -0.06 -0.29 -0.31 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 694.863 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 1.49 10 -0.15 11 -0.15 12 0.08 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 0.37 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.4 24 0.45 28 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.87 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 6 7 8 10 11 13 15 rings 6 7 8 9 12 14 16 rings 17 0 0 0 0 0 0 0 1 3