REMARK Name = BDB011290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.317 -0.480 -1.030 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.381 -0.637 0.004 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.853 -0.676 -0.578 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.275 -0.818 -0.157 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.929 -0.891 -1.506 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.004 -0.721 -2.567 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.176 -0.707 -3.773 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.720 -0.608 -1.933 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.630 -0.471 -2.242 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.324 -1.151 -1.679 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.960 -0.955 -2.916 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.328 -1.206 -3.076 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.068 -0.939 -4.609 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.081 -1.661 -2.001 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.393 -1.908 -2.131 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.480 -1.868 -0.769 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -5.112 -1.615 -0.611 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.431 0.746 -0.417 0.00 0.00 +0.228 A ATOM 19 C LIG 1 2.763 -0.387 -0.839 0.00 0.00 +0.078 A ATOM 20 C LIG 1 3.588 -1.458 -1.087 0.00 0.00 +0.129 A ATOM 21 N LIG 1 4.926 -1.439 -0.915 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 5.489 -0.296 -0.487 0.00 0.00 +0.220 A ATOM 23 N LIG 1 4.766 0.807 -0.231 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 6.868 -0.263 -0.271 0.00 0.00 -0.306 N ATOM 25 C LIG 1 7.610 -1.302 -0.968 0.00 0.00 +0.132 C ATOM 26 C LIG 1 7.446 1.071 -0.280 0.00 0.00 +0.132 C ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 3.449 3.007 0.220 0.00 0.00 +0.279 C ATOM 28 O LIG 1 2.674 1.878 -0.168 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.782 0.358 0.665 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.743 1.674 0.169 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.219 2.744 0.933 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.744 2.517 2.207 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.792 1.215 2.712 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -3.315 0.145 1.948 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.229 3.613 2.993 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.621 4.495 3.637 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 0.721 -0.799 1.420 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.050 -2.011 2.067 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.492 0.474 2.231 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7