57413111 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 34 35 36 8 8 8 8 8 8 7 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 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 21 21 10 31 11 32 12 33 16 19 21 20 21 9 16 29 9 10 14 22 11 23 12 24 13 25 13 26 27 28 15 17 16 18 19 30 20 34 20 35 36 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 8 9 14 10 22 2 1 9 7 8 11 23 1 1 10 1 8 12 24 1 1 11 2 9 13 25 1 1 12 3 10 13 26 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 34 35 36 -0.9129 -3.9599 -3.3538 0.1048 3.8643 4.4969 -1.4561 -0.9916 -1.7665 -1.5592 -3.2773 -3.0727 -3.822 0.4761 0.8582 -0.18 1.4648 2.2086 2.7863 3.147 4.9448 -1.0789 -1.4242 -1.3465 -3.4743 -3.4401 -3.7552 -4.8909 -2.1778 1.2015 -1.2775 -4.9097 -4.3148 2.5207 5.5942 5.5269 -2.4318 1.5982 -2.4531 3.0792 -1.6404 0.5531 1.7762 -0.6013 0.6573 -1.1908 0.394 -1.4335 -0.1706 -0.2427 1.0458 2.0606 -1.1987 1.379 -0.8409 0.4106 -0.7503 -1.352 0.9835 -0.5164 -0.3189 -1.7991 0.5871 -0.3849 2.4712 -2.194 -2.7661 1.3944 -2.6011 2.3595 -0.6305 -1.2027 1.18 -1.2501 -0.1456 1.1044 -0.6082 0.1615 0.0349 -0.4184 -0.8529 0.8943 -0.9141 0.8155 0.4015 -0.2702 0.1769 0.4821 -0.5545 0.3491 -0.3816 0.0583 -0.263 -1.2164 -1.8446 1.7334 -1.7242 1.781 1.1921 0.2768 0.2014 -0.8972 2.0171 -1.2948 -0.1442 0.6922 -1.1378 0.5481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036C0DF700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.6511 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.31 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18412831287219240692 10906281 52 18129115449586667092 11315181 36 18261961756934261862 11578080 2 15983100727851982593 12032990 46 18413110575899244716 12236239 1 15068337912971867015 12403259 226 18193837270022395835 12714826 92 17967822673260004315 12788726 201 18197774397501532816 13027679 85 18411141342242699057 13140716 1 18413393154508535824 13296908 3 18412545435433543566 14115302 16 18187092745243088692 14386348 63 18412545413995584846 14787075 74 18191308389062431034 14790565 3 18051137995109747697 15196674 1 18411138064981958196 15219456 202 18410854399281789220 15309172 13 17775569745017788470 15375358 24 18411131442221509038 15653759 3 18334013916889014014 16945 1 18269558247371545805 17357779 13 18272931592269789156 17804303 29 18262242226255570531 18186145 218 18187357697290785397 19049666 15 18337103566248956273 19141452 34 18342183319002782187 200 152 17560795511534552501 20510252 161 18409170982724024978 20645477 70 18059570244350849686 21029758 11 18343577426130861033 21267235 1 18340497715462262062 21339142 51 18410572885940607829 221490 88 18337956804425534236 23175994 123 18343308067167013701 23184049 59 17846223288392213526 23402539 116 18408597054939839558 23493267 7 18187076226593295673 23558518 356 17981058418099398900 23559900 14 18337668621174293302 26918003 58 18409162186963253478 2748010 2 18269267027283163884 3286 77 18198345259190478935 4921388 177 16660655067422183523 5104073 3 18271805662788448744 598444 67 18261673765943485091 81228 2 18127145077816249640 8809292 202 18335424577390997746 9709674 26 18335705004596323562 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.97 7.83 2.49 0.98 4.41 0.52 0.01 -2.07 -1.16 -0.97 0.65 -0.58 0.04 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.731 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.7 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.68 10 0.28 11 0.28 12 0.28 14 -0.14 15 0.09 16 0.54 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 0.56 29 0.37 3 -0.68 30 0.15 31 0.4 32 0.4 33 0.4 34 0.15 4 -0.57 5 -0.36 6 -0.36 7 -0.73 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 5 6 19 20 21 rings 6 14 15 17 18 19 20 rings 6 7 8 9 14 15 16 rings 6 8 9 10 11 12 13 rings 21 5 5 0 0 0 0 0 1 2