REMARK Name = BDB001945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.274 -0.544 0.946 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -0.992 -0.058 1.375 0.00 0.00 +0.042 A ATOM 3 CA LIG 1 -1.969 -0.517 0.504 0.00 0.00 +0.102 A ATOM 4 N LIG 1 -1.308 -1.224 -0.476 0.00 0.00 -0.356 N ATOM 5 H LIG 1 -1.749 -1.625 -1.293 0.00 0.00 +0.165 HD ATOM 6 C LIG 1 0.035 -1.253 -0.215 0.00 0.00 +0.093 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.880 -0.628 3.931 0.00 0.00 +0.047 C ATOM 8 C LIG 1 1.882 -0.375 2.854 0.00 0.00 -0.006 A ATOM 9 C LIG 1 1.611 -0.346 1.498 0.00 0.00 +0.080 A ATOM 10 N LIG 1 2.567 -0.136 0.561 0.00 0.00 -0.214 NA ATOM 11 C LIG 1 3.820 0.083 0.976 0.00 0.00 +0.220 A ATOM 12 N LIG 1 4.170 0.098 2.266 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 3.200 -0.128 3.171 0.00 0.00 +0.120 A BRANCH 11 14 ATOM 14 N LIG 1 4.744 0.298 -0.039 0.00 0.00 -0.281 N ATOM 15 H LIG 1 4.276 0.265 -0.935 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 6.110 0.574 -0.069 0.00 0.00 +0.080 A ATOM 17 C LIG 1 6.746 0.743 -1.294 0.00 0.00 +0.194 A ATOM 18 O LIG 1 6.132 0.666 -2.513 0.00 0.00 -0.394 OA ATOM 19 C LIG 1 7.251 0.916 -3.372 0.00 0.00 +0.589 C ATOM 20 O LIG 1 8.497 1.138 -2.700 0.00 0.00 -0.395 OA ATOM 21 F LIG 1 7.396 -0.142 -4.207 0.00 0.00 -0.125 F ATOM 22 F LIG 1 6.974 2.002 -4.135 0.00 0.00 -0.125 F ATOM 23 C LIG 1 8.094 1.012 -1.408 0.00 0.00 +0.175 A ATOM 24 C LIG 1 8.904 1.131 -0.303 0.00 0.00 +0.050 A ATOM 25 C LIG 1 8.309 0.966 0.947 0.00 0.00 +0.006 A ATOM 26 C LIG 1 6.930 0.690 1.060 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 1 9 BRANCH 3 27 ATOM 27 C LIG 1 -3.395 -0.268 0.560 0.00 0.00 +0.261 C ATOM 28 N LIG 1 -4.146 -1.098 -0.248 0.00 0.00 -0.301 N ATOM 29 H LIG 1 -3.771 -2.033 -0.353 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -3.895 0.581 1.290 0.00 0.00 -0.269 OA BRANCH 28 31 ATOM 31 CA LIG 1 -5.605 -1.085 -0.159 0.00 0.00 +0.129 C BRANCH 31 32 ATOM 32 C LIG 1 -6.207 0.162 -0.782 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -5.872 0.562 -2.087 0.00 0.00 +0.025 A ATOM 34 C LIG 1 -6.449 1.704 -2.644 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -6.031 2.172 -4.247 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -7.361 2.463 -1.917 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -7.697 2.080 -0.619 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.124 0.938 -0.056 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -6.180 -2.349 -0.835 0.00 0.00 +0.182 C BRANCH 39 40 ATOM 40 O LIG 1 -5.517 -3.513 -0.330 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 -5.997 -4.284 -0.683 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 28 31 ENDBRANCH 3 27 TORSDOF 8