REMARK Name = BDB023471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.593 -0.569 0.087 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.827 0.702 -0.610 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.661 1.375 -0.902 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.525 2.494 -1.357 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.555 0.472 -0.588 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.799 0.669 -0.812 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.687 -0.371 -0.495 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.149 -1.570 0.047 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.226 -1.741 0.263 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.083 -0.697 -0.049 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.406 -1.693 -0.572 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.972 -2.320 -1.758 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.736 -3.321 -2.366 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.955 -3.699 -1.811 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.893 -4.929 -2.562 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.422 -3.077 -0.658 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.658 -2.077 -0.050 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.559 -1.290 2.414 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.952 -0.327 1.451 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.210 -0.242 -0.680 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.599 0.798 -1.739 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.682 -1.508 -1.177 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.125 -1.739 -1.940 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.856 0.051 0.723 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 5.299 0.228 0.898 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 5.848 1.560 0.669 0.00 0.00 +0.115 C ATOM 27 C LIG 1 7.345 1.332 0.395 0.00 0.00 +0.130 C ATOM 28 C LIG 1 7.545 -0.167 0.577 0.00 0.00 +0.048 C ATOM 29 C LIG 1 6.176 -0.742 0.259 0.00 0.00 +0.087 C BRANCH 27 30 ATOM 30 O LIG 1 8.196 2.048 1.277 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 7.943 2.986 1.235 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 32 ATOM 32 C LIG 1 -4.139 1.315 -0.752 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -4.715 1.869 0.532 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -5.830 1.269 1.028 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -6.331 1.760 2.189 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -5.779 2.826 2.880 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -6.476 3.384 4.346 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.647 3.435 2.358 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -4.105 2.954 1.167 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9