REMARK Name = BDB032002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.928 -2.279 2.422 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.713 -1.571 1.902 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.561 -2.337 1.998 0.00 0.00 +0.259 A ATOM 4 O LIG 1 0.538 -3.485 2.441 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 1.719 -1.700 1.569 0.00 0.00 -0.299 N ATOM 6 C LIG 1 2.969 -2.431 1.773 0.00 0.00 +0.154 C ATOM 7 C LIG 1 1.751 -0.403 1.025 0.00 0.00 +0.122 A ATOM 8 C LIG 1 0.593 0.317 1.036 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.673 -0.328 1.390 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.647 1.769 0.611 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.272 2.603 1.210 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.972 2.199 1.821 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 1.512 2.190 -0.157 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.394 3.983 0.866 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -1.613 4.769 1.265 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.385 4.419 -0.176 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 2.964 0.123 0.556 0.00 0.00 -0.298 N ATOM 18 H LIG 1 2.907 1.146 0.429 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 3.626 -0.341 -0.625 0.00 0.00 +0.068 A ATOM 20 C LIG 1 4.854 0.244 -0.980 0.00 0.00 +0.145 A ATOM 21 F LIG 1 5.366 1.224 -0.218 0.00 0.00 -0.204 F ATOM 22 C LIG 1 5.564 -0.158 -2.108 0.00 0.00 +0.054 A ATOM 23 C LIG 1 5.045 -1.169 -2.909 0.00 0.00 +0.016 A ATOM 24 I LIG 1 6.085 -1.786 -4.598 0.00 0.00 -0.044 I ATOM 25 C LIG 1 3.827 -1.768 -2.586 0.00 0.00 +0.016 A ATOM 26 C LIG 1 3.122 -1.355 -1.449 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 -1.802 0.459 1.196 0.00 0.00 -0.453 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.832 0.006 0.396 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -2.705 -0.522 -0.899 0.00 0.00 +0.104 A ATOM 30 CL LIG 1 -1.170 -0.642 -1.701 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 -3.853 -0.959 -1.601 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -5.115 -0.753 -1.030 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -5.244 -0.191 0.239 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -4.107 0.190 0.946 0.00 0.00 +0.048 A BRANCH 31 35 ATOM 35 N LIG 1 -3.789 -1.390 -2.941 0.00 0.00 -0.357 N ATOM 36 H LIG 1 -4.540 -2.013 -3.222 0.00 0.00 +0.142 HD ATOM 37 H LIG 1 -2.868 -1.735 -3.203 0.00 0.00 +0.142 HD ENDBRANCH 31 35 ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 7