2319832 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 8 8 7 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 10 11 12 8 8 10 12 15 11 12 16 19 10 11 13 14 22 17 18 23 24 25 26 27 28 20 29 21 30 20 21 31 32 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 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 2.8152 0.1022 4.7448 -5.6303 -5.618 3.7969 2.4235 -5.0508 1.3909 2.7154 1.2181 3.7287 0.2917 -1.0953 5.142 2.3205 -1.7449 -1.7313 -3.7116 -3.0605 -3.0469 0.3641 5.6914 5.1355 5.6586 1.3187 3.0413 2.573 -1.2483 -1.2242 -3.5468 -3.5223 -2.5871 1.2904 1.6489 0.5848 0.6492 -0.4703 1.4904 0.4147 -0.6974 -1.3615 0.7733 0.9457 -1.467 -0.9795 -1.0401 2.9474 -0.788 -0.7178 -0.0574 -0.3245 -0.2542 -2.5524 -0.6599 -2.1321 -0.7086 3.2895 3.3537 3.3251 -0.9924 -0.8672 -0.1828 -0.0566 -0.0373 0.0297 0.0537 1.1069 -1.0873 0.0016 -0.001 0.007 -0.0097 -0.0176 0.0058 0.0172 -0.0172 -0.0112 0.0093 -0.0297 1.1992 -1.2158 0.0008 1.2052 -1.2098 -0.0272 -0.8582 -0.0207 0.9159 -0.3009 -0.7463 0.9662 2.1442 -2.1654 2.1671 -2.1672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002365D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.1503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17978792307877521022 11089746 13 17632854239660235008 11471102 20 18410855473477293870 12236239 1 17704070685717418167 12403259 415 17822291254531562109 13140716 1 18265611168759497178 13583140 156 18338804536733906299 13675066 3 17967537882816428279 14386348 63 17821451248537416475 15196674 1 18338797917920186630 16945 1 18410856594659060322 17834072 33 18343017830873802799 1813 80 17842853122530360622 18186145 218 18113609110109019007 18335252 114 18270108021294348317 18785283 64 17751091407658555197 200 152 18060134358240115151 20157964 124 18411980256903603751 20612939 158 18411698789868156676 20645476 183 17775280612504818359 20645477 56 17967531281414953087 20645477 70 18413108338169042894 21033648 29 17676755527249834925 21033650 10 15625128406269829243 21267235 1 18339931415993557990 221357 26 18336538322841248805 22289505 5 18336820897123709404 23175994 123 18262243222387491358 23402539 116 15338832037254832209 23402655 69 18201438107525492710 23557571 272 16660925478505338382 23559900 14 18410293627335911578 25 1 18336260245146466246 2838139 119 18340198580487878989 335352 9 18411136935917554974 34797466 226 15051450582653203312 34934 24 18341608269957111310 351380 180 18408884040549540249 3545911 37 18409452509556906131 4072396 5 18337377297932356450 4409770 3 15320302744918046495 474 4 18339923817594758432 495365 180 18271516606762118904 5104073 3 18337387248717733322 542803 24 17632297873928555947 602551 16 16081378504489411363 8272917 22 18342461413243989326 9971528 1 18202281395006663890 9981440 41 17265230542570211912 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 387.88 11.08 2.09 0.98 6.57 0.74 0 2.08 -0.1 -2.92 0.01 1.26 -0.09 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 837.681 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.57 10 0.62 11 0.62 12 0.69 13 -0.18 14 0.03 15 0.3 16 0.3 17 -0.15 18 -0.15 19 0.13 2 -0.57 20 -0.15 21 -0.15 22 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.52 5 -0.52 6 -0.42 7 -0.42 8 0.91 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 9 anion 6 14 17 18 19 20 21 rings 6 6 7 9 10 11 12 rings 21 0 0 0 0 0 0 0 1 1