REMARK Name = BDB001300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.502 -0.115 0.260 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.204 0.133 1.194 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.443 -0.326 -0.590 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.386 -1.021 -0.023 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.827 -1.211 -0.827 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.073 -1.393 0.063 0.00 0.00 +0.043 C ATOM 7 C LIG 1 1.873 -2.657 0.946 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.409 -2.983 1.248 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.470 -1.743 1.246 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.444 0.064 -1.754 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.674 0.648 -0.184 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.374 2.164 -0.078 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -2.667 3.976 1.351 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.055 2.570 1.306 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.880 2.439 1.892 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.903 0.156 0.612 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -6.265 0.671 0.097 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -7.338 -0.430 0.266 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -8.779 0.090 0.238 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.896 1.428 -0.477 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -8.029 2.496 0.190 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.740 1.944 0.810 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.431 -1.446 -0.739 0.00 0.00 +0.098 C BRANCH 23 24 ATOM 24 C LIG 1 4.596 -1.715 0.232 0.00 0.00 +0.019 A ATOM 25 C LIG 1 5.424 -2.843 0.132 0.00 0.00 +0.129 A ATOM 26 F LIG 1 5.241 -3.728 -0.859 0.00 0.00 -0.205 F ATOM 27 C LIG 1 6.459 -3.086 1.034 0.00 0.00 +0.039 A ATOM 28 C LIG 1 6.693 -2.193 2.077 0.00 0.00 +0.003 A ATOM 29 C LIG 1 5.891 -1.063 2.207 0.00 0.00 +0.001 A ATOM 30 C LIG 1 4.857 -0.824 1.295 0.00 0.00 +0.009 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 3.246 -2.460 -1.735 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 4.017 -3.055 -1.745 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 3.683 -0.119 -1.524 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 4.860 -0.118 -2.521 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 6.256 0.173 -1.962 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 6.379 1.536 -1.280 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 7.743 1.860 -1.000 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 8.264 1.177 0.133 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13