1072148 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 35 8 8 8 6 6 6 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 2 3 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 9 10 14 7 9 11 8 9 12 10 14 10 13 15 16 17 23 18 24 21 19 25 20 26 18 27 28 22 29 22 30 31 32 33 1 2 2 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 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 29 30 31 32 33 6.2185 -0.2736 -2.2683 0.9427 0.176 -2.1836 -0.333 -2.7036 -0.7285 -1.8062 1.6165 -3.0489 -4.091 0.5732 2.2952 2.2968 -4.4301 -4.9506 3.669 3.6708 1.0017 4.357 -2.6676 -4.5218 1.772 1.7751 -5.0995 -6.026 4.1886 4.1917 0.571 0.6602 2.0912 -1.1223 -2.3969 2.5525 2.8222 -0.0649 -1.039 1.1831 0.2511 -1.2575 1.4167 -0.3152 -2.1405 0.4454 2.3512 -0.4552 -0.4131 -1.9446 -0.6532 -0.6958 -0.6536 2.9245 -0.7949 -3.158 1.443 -0.381 -0.3066 -2.7998 -0.5009 -0.8038 -0.7284 2.3625 3.9607 2.8826 0.0014 0.0275 -0.0603 -1.1272 -0.0134 0.0106 -0.0349 -0.0123 0.009 -0.0382 -0.0101 0.0349 -0.0112 -0.0571 -1.2162 1.1994 0.0362 0.0129 -1.213 1.2027 1.2629 -0.0035 0.0531 -0.0289 -2.1664 2.1472 0.055 0.0138 -2.1615 2.1538 2.0965 1.3314 1.339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00105C1400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.7735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18196913502279019906 10411042 1 18338236089227808995 10493431 412 18054237518678254625 10967382 1 18050287265398681293 11680986 33 18192150623232149249 11963148 33 17401200574119816847 12011746 2 18339353085529816463 12166972 35 17676210178251441942 12236239 1 17676770890421633718 12553582 1 18335132103245895131 13140716 1 18339364179725741347 13288520 33 18410575076084051182 13862211 1 18410572903305625911 14347332 77 18118119174580548506 14386348 63 17917432008199039278 14790565 3 17404872453583258465 15196674 1 18410292553140270189 15536298 74 18269273637448627713 1601671 61 18410857625097809531 16752209 62 18334856091203749795 16945 1 18410292480721892609 17357779 13 18342442743126388925 17492 89 17980477085892504175 17804303 29 18411699898354652417 18222031 100 18342448270480429079 19141452 34 17775003518358060007 200 152 16877662336133347910 20028762 73 18057885934588405631 20510252 161 18270118981480694648 20600515 1 18340497681456081900 20691752 17 17531517810684432137 20739085 24 18119553126689607001 20905425 154 18124878949691121119 21029758 11 18342457040951275585 21029758 27 18260551121242148565 21033648 29 17131538466842829723 21267235 1 18408611361254557650 221490 88 18118411871784168035 22182313 1 18190154941072302605 2297311 6 18270970055484391926 23175994 123 17132113524836241170 23184049 29 18338795723218311121 2334 1 18122063375954340519 23366157 5 17898288552654879956 23402539 116 18411696565444544486 23557571 272 18271529693843772734 23559900 14 18338510945126880873 2748010 2 18265329702404154997 3004659 81 18186805768930574182 335352 9 18410291398632812021 3411729 13 18124869308064665280 350125 39 18409452501236392997 474 4 17024324118083666436 5104073 3 18196944477551549107 59755656 215 18338517413648926390 7364860 26 18127412473689658392 77492 1 17603872157018990326 81228 2 18196392328791783136 8863177 126 17679880472836041547 9709674 26 18120935276866396243 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.08 9.97 2.82 1 5.36 2.01 0.02 -6.23 0.06 -1.17 0.12 0.92 0.19 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.629 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.11 10 0.47 11 0.03 12 -0.15 13 -0.15 14 0.49 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.06 22 0.11 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.01 6 0.09 7 0.03 8 0.09 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 anion 6 11 15 16 19 20 22 rings 6 5 6 7 8 9 10 rings 6 6 8 12 13 17 18 rings 22 0 0 0 0 0 0 0 1 2