REMARK Name = BDB008031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 0.199 1.194 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.743 -0.403 0.814 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.628 -0.099 1.605 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -1.084 -0.096 2.977 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.443 -0.392 2.975 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.213 -0.469 4.143 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.565 -0.234 5.357 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.208 0.063 5.403 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -3.467 -0.315 6.822 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -0.457 0.135 4.222 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.809 -0.580 1.670 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.741 -0.820 1.358 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -1.884 -0.541 -0.620 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -0.987 -0.439 -1.442 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.188 -0.801 -0.924 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -4.915 -1.239 -2.515 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -3.437 -0.959 -2.328 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.014 1.159 -0.010 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.112 2.215 -0.069 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -0.649 2.225 0.598 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.979 1.079 -0.765 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 0.125 3.276 -1.089 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -0.065 2.693 -2.498 0.00 0.00 +0.031 C ATOM 24 C LIG 1 1.427 4.090 -1.023 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -1.052 4.226 -0.797 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.620 -1.034 1.245 0.00 0.00 -0.284 N ATOM 27 C LIG 1 2.538 -1.208 2.262 0.00 0.00 +0.329 C ATOM 28 O LIG 1 3.132 -2.242 2.540 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 1.371 -2.140 0.327 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 2.417 -2.308 -0.753 0.00 0.00 -0.030 A ATOM 31 C LIG 1 2.243 -1.730 -2.019 0.00 0.00 +0.009 A ATOM 32 C LIG 1 3.203 -1.900 -3.020 0.00 0.00 +0.046 A ATOM 33 C LIG 1 4.343 -2.647 -2.762 0.00 0.00 +0.117 A ATOM 34 C LIG 1 4.541 -3.230 -1.516 0.00 0.00 +0.046 A ATOM 35 C LIG 1 3.579 -3.060 -0.517 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 O LIG 1 5.256 -2.788 -3.765 0.00 0.00 -0.507 OA ATOM 37 H LIG 1 6.015 -3.283 -3.415 0.00 0.00 +0.292 HD ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 10