70686744 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 37 38 39 40 41 42 43 44 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 3 -1 8 1 1 1 2 3 4 5 5 6 7 7 7 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 25 10 12 19 8 8 26 44 26 19 20 39 15 10 11 27 28 29 30 16 31 32 14 15 14 17 19 33 18 34 35 36 18 37 38 21 22 23 26 24 40 25 41 25 42 43 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 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 37 38 39 40 41 42 43 44 2.8932 -1.8977 4.9244 4.9919 -3.3699 -1.7464 -1.9419 4.3526 3.8562 2.6135 3.6211 2.2325 0.1428 0.8382 2.9313 4.8506 0.8415 2.2358 -1.3106 -3.3287 -3.7889 -4.2388 -5.1592 -5.6092 -6.0694 -2.8648 4.6919 4.155 1.7814 2.3263 3.3608 2.7745 0.3276 5.7099 4.6606 5.1163 0.3197 2.7671 -1.3525 -3.9692 -5.5509 -6.3192 -7.1365 -2.7424 0.4564 -2.8954 -1.2958 -2.1859 3.3076 2.1361 -0.5516 -1.7419 2.5682 1.691 3.9221 -0.6497 -1.7823 -0.6687 -1.7443 4.811 -2.8768 -2.8578 -1.8025 -0.263 1.0511 -1.3164 1.3117 -1.0558 0.2583 2.1744 2.0477 2.7048 2.1802 1.531 3.7796 4.4292 0.1779 4.3468 5.7747 5.001 -3.7526 -3.7177 0.268 -2.3594 2.3225 -1.875 0.4605 4.0587 0.9096 0.1016 -1.1377 0.8679 0.3779 -0.6982 0.0001 -0.1149 0.321 0.2643 -0.3425 0.4411 0.0079 0.479 -0.0681 -0.2457 -0.5013 -0.5394 0.0491 -0.0007 -0.0857 0.0862 -0.0836 0.0881 0.0033 -0.1794 -0.1634 1.3679 0.7836 -0.7832 -1.3977 0.1349 0.929 -0.7401 -0.7284 0.7992 -0.8782 -0.9402 -0.1011 0.1611 -0.1623 0.1563 0.002 0.3105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436981800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.038 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 17909263933673693255 11513181 2 18200317765591409006 12166972 35 18272368620957498354 12403260 363 18340197514623423611 12596602 18 16515983496625014835 13402501 40 18411696548111486443 13560911 43 18335700503296355976 14114211 80 17985564470216340793 14251764 38 18410576145905493393 14466204 15 18192986024673811122 14849402 71 18335422379064080864 15081414 286 18126576613108950430 15196674 1 18410572894846988473 15320467 1 17906453225403129985 15961568 22 18187643664898792077 1601671 61 18268429023761792498 17844677 252 18411986832282366563 18785283 64 18410007741559474510 19611394 137 17609223699128731747 21033648 29 17022888056834046191 21133410 127 18113893913971417172 21315763 129 18339640044890107339 21315764 268 18334006164425474725 21623110 236 18412267238234584137 21709351 56 18341323401571557135 221357 26 18200028439583337223 23559900 14 18339917109314849417 245318 6 17534353528118589820 350125 39 18411139108363624967 46194498 28 18202010914524148726 5104073 3 18334861632260175611 53794403 172 18410296947161248860 6287921 2 18409174285606902637 7288768 16 17751916067386080562 7808743 9 18050845817057996728 9981440 41 17974569401346680240 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.89 13.11 5.18 0.75 5.52 4.47 0.02 6.31 0.13 -7.68 0.59 -0.42 -0.09 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.36 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 7 15 33 34 25 22 24 32 13 19 10 20 18 6 35 28 30 17 29 27 9 31 11 14 21 5 4 26 12 8 16 3 23 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.28 12 0.08 13 0.09 14 -0.15 15 0.13 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 0.12 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.63 3 -0.52 33 0.15 37 0.15 38 0.15 39 0.37 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.55 8 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 5 6 26 anion 6 12 13 14 15 17 18 rings 6 20 21 22 23 24 25 rings 26 0 0 0 0 0 0 0 1 5