REMARK Name = BDB009119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.847 1.002 -1.054 0.00 0.00 +0.066 A ATOM 2 C LIG 1 -1.827 0.070 -0.416 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -1.384 -1.252 0.146 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.436 -1.914 1.041 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -3.825 -1.815 0.422 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -4.223 -0.354 0.196 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -3.107 0.476 -0.376 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -3.484 1.803 -0.926 0.00 0.00 +0.268 A ATOM 9 O LIG 1 -4.640 2.214 -0.889 0.00 0.00 -0.266 OA ATOM 10 N LIG 1 -2.466 2.536 -1.472 0.00 0.00 -0.243 N ATOM 11 H LIG 1 -2.702 3.445 -1.855 0.00 0.00 +0.192 HD ATOM 12 N LIG 1 -1.161 2.162 -1.547 0.00 0.00 -0.176 NA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 0.620 0.602 -1.143 0.00 0.00 +0.065 C BRANCH 13 15 ATOM 14 C LIG 1 1.720 2.558 0.070 0.00 0.00 +0.013 C ATOM 15 C LIG 1 1.406 1.057 0.100 0.00 0.00 +0.022 C BRANCH 15 16 ATOM 16 C LIG 1 2.685 0.247 0.250 0.00 0.00 -0.043 A ATOM 17 C LIG 1 2.880 -0.543 1.394 0.00 0.00 +0.019 A ATOM 18 C LIG 1 4.045 -1.298 1.538 0.00 0.00 +0.018 A ATOM 19 BR LIG 1 4.287 -2.358 3.085 0.00 0.00 -0.050 Br ATOM 20 C LIG 1 5.030 -1.279 0.554 0.00 0.00 +0.015 A ATOM 21 C LIG 1 4.847 -0.497 -0.586 0.00 0.00 +0.001 A ATOM 22 C LIG 1 3.684 0.260 -0.737 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 3