REMARK Name = BDB010003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.497 -0.420 -1.752 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.449 -0.875 -0.966 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.635 -0.050 -1.185 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.175 0.857 -2.126 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.915 1.842 -2.654 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.170 1.840 -2.189 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.704 0.995 -1.278 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.948 0.032 -0.724 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.123 0.623 -2.466 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.791 -0.813 -0.837 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.820 -1.035 -1.822 0.00 0.00 +0.059 A ATOM 12 C LIG 1 3.137 -1.859 -2.912 0.00 0.00 +0.018 A ATOM 13 C LIG 1 4.382 -2.499 -2.990 0.00 0.00 -0.050 A ATOM 14 C LIG 1 4.718 -3.354 -4.177 0.00 0.00 +0.044 C ATOM 15 C LIG 1 5.325 -2.287 -1.977 0.00 0.00 +0.007 A ATOM 16 C LIG 1 5.029 -1.453 -0.899 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 3.530 0.003 0.234 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 3.990 1.339 -0.044 0.00 0.00 +0.257 C BRANCH 18 19 ATOM 19 C LIG 1 3.435 2.289 1.021 0.00 0.00 +0.200 C BRANCH 19 21 ATOM 20 C LIG 1 1.610 3.360 -0.074 0.00 0.00 +0.194 C ATOM 21 O LIG 1 2.014 2.448 0.940 0.00 0.00 -0.380 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 22 ATOM 22 C LIG 1 -3.106 2.895 -2.720 0.00 0.00 +0.375 C ATOM 23 O LIG 1 -4.280 3.051 -2.422 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.526 3.731 -3.613 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 -3.246 4.345 -3.863 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 -2.475 -0.830 0.223 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -1.765 -1.150 0.870 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.731 -0.547 0.936 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.947 -0.505 0.018 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -3.607 0.636 1.914 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -3.942 2.102 1.518 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -5.302 1.947 2.217 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -4.721 0.754 2.991 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 0.459 -2.114 -0.195 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 0.482 -1.948 1.310 0.00 0.00 -0.028 A ATOM 36 C LIG 1 0.164 -3.065 2.104 0.00 0.00 +0.007 A ATOM 37 C LIG 1 0.166 -2.978 3.499 0.00 0.00 +0.020 A ATOM 38 C LIG 1 0.492 -1.775 4.117 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 0.490 -1.665 5.833 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 0.818 -0.661 3.351 0.00 0.00 +0.020 A ATOM 41 C LIG 1 0.818 -0.750 1.956 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 12