6763011 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 8 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 12 12 12 13 14 14 14 11 3 8 12 4 15 10 11 14 16 9 13 10 13 24 25 10 11 17 18 19 20 21 22 23 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 -1 3 10 7 9 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 -3.463 3.0624 2.1447 0.864 -1.6815 -1.8845 0.3785 2.9671 -1.4181 0.0409 -2.303 4.4143 -0.7734 -2.3485 2.3118 -0.7182 4.5395 4.6615 5.1583 -0.8859 -1.7065 -2.484 -3.3188 2.0043 3.5284 0.4009 0.8119 -0.2534 0.1675 1.7243 -1.8015 -2.0829 1.242 -0.6298 -0.7807 0.5351 0.2946 -2.6329 3.0049 -1.0293 1.7146 -0.046 -0.5421 1.085 -3.701 3.6972 3.3699 2.9233 1.52 2.084 -0.5095 -0.2167 -0.4768 -0.4169 0.204 0.3157 0.1132 1.1474 0.0155 -0.1221 -0.128 -0.4275 0.3621 0.1395 0.1647 0.5258 -1.4626 0.2389 -0.2703 0.6002 -0.4104 1.1606 -0.3561 1.3333 1.2722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0067320300000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.5178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.938 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18270963561240684616 124424 183 18131355219977145270 12716758 59 18412263969178681898 13380535 76 18410855443096466582 13764800 53 18334582373001019595 14648413 74 17688595957547215547 17846911 113 18410568509411183081 20510252 161 18339366390990411426 20671657 1 17619073832833104653 21524375 3 18339921498349406807 2306618 200 18201451306113091498 23402539 116 18342170111614019303 23559900 14 18342458175666550076 2748010 2 18191036603368468551 305870 269 18190744120015908240 3071541 12 17905893573904723783 3071541 236 18187357783285304163 6333449 129 18340208586785193175 7364860 26 17908985400770653095 81228 2 18193570071232114531 84936 182 18053374397280469489 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 247.38 5.91 2.82 0.73 6.01 0.08 0.08 3.42 -0.5 -2.27 0.52 0.26 0.1 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 500.57 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 36 30 32 40 39 5 37 33 28 38 11 35 41 24 7 12 34 21 42 17 31 18 14 22 13 20 16 25 1 27 26 19 23 29 9 2 15 6 4 8 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.66 11 0.63 12 0.27 13 0.6 14 0.3 15 0.36 16 0.37 2 -0.27 20 0.06 24 0.36 25 0.36 3 -0.31 4 -0.5 5 -0.73 6 -0.66 7 -0.66 8 -0.72 9 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 5 donor 1 6 acceptor 1 8 donor 3 4 7 10 cation 3 6 7 13 cation 5 6 7 9 10 13 rings 14 0 0 0 1 0 1 0 1 7