REMARK Name = BDB013002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.250 -0.807 -1.536 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.398 0.260 -1.852 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.995 0.086 -1.843 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -1.520 -1.170 -1.506 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.674 -2.239 -1.208 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.710 -2.062 -1.228 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 3.191 0.236 -2.360 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.719 -0.571 -1.564 0.00 0.00 +0.250 C ATOM 9 N LIG 1 3.453 -1.291 -0.646 0.00 0.00 -0.252 N ATOM 10 H LIG 1 3.021 -1.887 0.046 0.00 0.00 +0.158 HD BRANCH 9 11 ATOM 11 C LIG 1 4.816 -1.185 -0.550 0.00 0.00 +0.201 A ATOM 12 N LIG 1 5.583 -0.387 -1.359 0.00 0.00 -0.326 N ATOM 13 H LIG 1 5.207 0.201 -2.092 0.00 0.00 +0.169 HD ATOM 14 C LIG 1 6.892 -0.530 -0.985 0.00 0.00 +0.067 A ATOM 15 C LIG 1 6.844 -1.439 0.067 0.00 0.00 +0.091 A ATOM 16 C LIG 1 8.038 -1.818 0.698 0.00 0.00 +0.030 A ATOM 17 C LIG 1 9.242 -1.264 0.244 0.00 0.00 +0.002 A ATOM 18 C LIG 1 9.258 -0.352 -0.815 0.00 0.00 +0.002 A ATOM 19 C LIG 1 8.077 0.038 -1.457 0.00 0.00 +0.028 A ATOM 20 N LIG 1 5.551 -1.833 0.323 0.00 0.00 -0.214 NA ENDBRANCH 9 11 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -1.916 1.244 -2.153 0.00 0.00 +0.182 C BRANCH 21 22 ATOM 22 N LIG 1 -2.342 1.939 -0.944 0.00 0.00 -0.225 N ATOM 23 C LIG 1 -1.626 3.042 -0.503 0.00 0.00 +0.268 A ATOM 24 O LIG 1 -0.656 3.533 -1.074 0.00 0.00 -0.266 OA ATOM 25 C LIG 1 -2.091 3.648 0.761 0.00 0.00 +0.074 A ATOM 26 C LIG 1 -3.137 3.151 1.422 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -3.805 1.974 0.826 0.00 0.00 +0.093 A ATOM 28 N LIG 1 -3.426 1.403 -0.276 0.00 0.00 -0.168 NA BRANCH 27 29 ATOM 29 C LIG 1 -4.964 1.405 1.558 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -5.185 0.025 1.539 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -6.284 -0.519 2.214 0.00 0.00 -0.003 A ATOM 32 C LIG 1 -7.114 0.361 2.900 0.00 0.00 +0.116 A ATOM 33 N LIG 1 -6.937 1.702 2.928 0.00 0.00 -0.262 NA ATOM 34 C LIG 1 -5.873 2.195 2.248 0.00 0.00 +0.120 A BRANCH 31 35 ATOM 35 C LIG 1 -6.533 -1.998 2.237 0.00 0.00 +0.192 C BRANCH 35 36 ATOM 36 O LIG 1 -6.475 -2.546 0.927 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 -6.872 -1.900 0.318 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 7