3884 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 8 8 8 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 2 3 4 4 4 5 5 5 6 6 6 8 8 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 7 32 9 10 6 7 9 7 8 12 11 19 20 10 13 10 14 21 15 22 16 23 17 18 16 24 25 26 27 28 29 30 31 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 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 29 30 31 32 0.4746 0.6289 -1.907 0.6944 -1.4605 2.1473 -0.035 -2.1283 0.0452 -1.3957 3.0271 -2.1937 -3.4771 4.0308 -3.5403 -4.1809 4.8807 4.3899 2.4019 2.328 2.8303 -1.734 -3.9912 -4.0865 -5.2267 4.8081 4.5646 5.9291 4.2406 5.4533 3.8143 1.4242 -2.0662 2.7023 2.7345 0.3206 -0.8119 0.4148 -0.8092 0.3835 1.6301 1.6526 0.4571 -2.0077 0.3961 -0.3827 -2.0021 -0.8013 -0.2864 -1.5241 -0.3939 1.3232 1.2769 -2.9699 1.326 -2.9385 -0.7981 -1.2089 0.5423 -0.1208 -1.2978 -1.7713 -2.4168 -1.9978 -0.8127 -0.434 0.2976 -0.6432 -0.1492 -1.0164 -0.5462 0.1447 -0.3537 0.0542 0.1936 -0.0522 0.5223 0.5127 0.3243 0.6112 1.748 -0.4012 -1.7052 -1.6054 0.8842 -0.2667 0.7494 0.3927 0.9035 2.333 2.3903 1.4805 -1.4598 -0.3019 -0.1367 -0.9978 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F2C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.013 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336829788027882063 10319926 262 18197201565719874522 10967382 1 17836658783235256405 11132069 177 18413390921088709287 11680986 33 18052545361049120263 12236239 1 17822298981188270700 12251169 10 18342736338732787120 12507560 40 18202276966995712458 12553582 1 18338529632561195487 12633257 1 17702363209106199170 13140716 1 18268719475130124017 13675066 3 18131067117565424350 14178342 30 18197794214533351217 14420673 8 17834108646762985610 15209294 21 17702960123423561809 15342168 16 14692566676038069160 15375462 189 18040431122423033618 15375462 478 18410293639767100327 16945 1 18340223933199181629 17780758 139 18045757037301325530 17804303 29 18342183262624381716 17977361 122 18187640318950229491 1813 80 17530969072941363038 18186145 218 10809340019051865358 19784866 240 16660636324712619266 200 152 15502368998839780816 20510252 161 18272934882140878528 21065199 12 18272080570755018442 21267235 1 18337123327388567491 21650355 55 18409441471190619328 22182313 1 18124328116383195789 2297311 6 18341906164841643342 23227448 37 9583217453957601666 2334 1 17908997839333481037 23366157 5 17825955002662836268 23402539 116 18342450444292855439 23419403 2 15908494663598059701 23463225 33 18265904725125647021 23557571 272 18200041646533607876 23559900 14 18199484185738399342 24859131 72 18412262813632038534 2748010 2 17978812116107583973 3009799 131 18265592403936377511 335352 9 18410017602825699989 4072396 5 18411699885538556103 43471831 8 18262234404999448562 4990 188 12252177489584684410 5104073 3 18124610918874306907 58807428 26 18048040674905572953 84936 31 16056057730822508999 90316 7 18261955154646829540 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 8.31 2.48 1 6.24 0.92 0.21 -3.8 3.36 -1.33 -0.23 0.94 -0.11 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 756.426 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 3 11 13 4 6 7 9 2 14 12 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.53 10 0.48 11 -0.29 12 -0.15 13 -0.15 14 -0.28 15 -0.15 16 -0.15 17 0.14 18 0.14 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.57 32 0.45 4 -0.12 5 0.03 6 0.28 7 0.05 8 0.09 9 0.56 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 6 1 1 donor 1 2 acceptor 1 3 acceptor 3 14 17 18 hydrophobe 6 4 5 7 8 9 10 rings 6 5 8 12 13 15 16 rings 18 0 0 0 0 0 0 0 1 17