REMARK Name = BDB022795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.348 -0.099 -0.193 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -1.020 -1.441 0.182 0.00 0.00 +0.153 C ATOM 3 C LIG 1 -2.214 -1.112 1.093 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -2.579 0.352 0.774 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -1.587 0.826 -0.307 0.00 0.00 +0.039 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -3.970 0.534 0.382 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -4.616 -0.125 -0.637 0.00 0.00 +0.146 A ATOM 8 C LIG 1 -5.927 0.331 -0.682 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -6.756 -0.229 -1.664 0.00 0.00 +0.129 A ATOM 10 N LIG 1 -6.246 -1.158 -2.495 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 -4.957 -1.515 -2.338 0.00 0.00 +0.225 A ATOM 12 C LIG 1 -6.063 1.298 0.352 0.00 0.00 +0.032 A ATOM 13 N LIG 1 -4.068 -1.052 -1.443 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 -4.844 1.407 0.987 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 -8.083 0.131 -1.846 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -8.307 1.079 -1.578 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -8.411 -0.169 -2.757 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 -0.128 -2.357 0.808 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -0.323 -2.267 1.768 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 -1.821 -1.296 2.465 0.00 0.00 -0.387 OA ATOM 21 H LIG 1 -2.554 -0.972 3.019 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 0.644 0.430 0.875 0.00 0.00 +0.169 C BRANCH 22 24 ATOM 23 C LIG 1 0.895 1.337 3.035 0.00 0.00 +0.194 C ATOM 24 O LIG 1 -0.026 0.941 2.027 0.00 0.00 -0.382 OA ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 1 25 ATOM 25 C LIG 1 0.358 -0.187 -1.581 0.00 0.00 +0.016 C BRANCH 25 26 ATOM 26 C LIG 1 1.434 -1.268 -1.778 0.00 0.00 +0.036 C BRANCH 26 27 ATOM 27 C LIG 1 2.750 -1.032 -1.083 0.00 0.00 -0.043 A ATOM 28 C LIG 1 3.532 0.098 -1.377 0.00 0.00 +0.032 A ATOM 29 C LIG 1 4.753 0.341 -0.756 0.00 0.00 +0.076 A ATOM 30 C LIG 1 5.221 -0.589 0.188 0.00 0.00 +0.037 A ATOM 31 C LIG 1 6.452 -0.339 0.809 0.00 0.00 +0.036 A ATOM 32 C LIG 1 7.162 0.807 0.476 0.00 0.00 +0.081 A ATOM 33 C LIG 1 6.625 1.685 -0.471 0.00 0.00 +0.135 A ATOM 34 CL LIG 1 8.677 1.115 1.241 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 4.453 -1.726 0.475 0.00 0.00 +0.133 A ATOM 36 F LIG 1 4.890 -2.620 1.375 0.00 0.00 -0.205 F ATOM 37 N LIG 1 5.442 1.452 -1.073 0.00 0.00 -0.231 NA ATOM 38 C LIG 1 3.232 -1.953 -0.151 0.00 0.00 +0.042 A BRANCH 33 39 ATOM 39 N LIG 1 7.299 2.860 -0.851 0.00 0.00 -0.342 N ATOM 40 H LIG 1 8.211 2.607 -1.222 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 7.471 3.422 -0.020 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10