REMARK Name = BDB032692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.459 0.136 0.161 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.523 0.206 -0.859 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.592 -0.279 -1.971 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.378 0.955 -0.332 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.638 1.263 1.002 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -1.706 1.959 1.749 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.510 2.338 1.126 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -0.252 2.028 -0.232 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -1.204 1.312 -0.971 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -3.978 0.737 1.399 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -8.600 -3.264 1.431 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -7.740 -2.516 0.975 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -7.840 -1.155 1.118 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -8.625 -0.836 1.671 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -6.852 -0.222 0.901 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -6.981 0.919 1.339 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -5.652 -0.702 0.068 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -5.327 -2.151 0.437 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -6.548 -3.027 0.205 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 1.056 2.434 -0.864 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 2.038 1.466 -0.485 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 3.282 1.737 -0.957 0.00 0.00 +0.405 C ATOM 23 N LIG 1 4.119 0.746 -0.529 0.00 0.00 -0.251 N ATOM 24 H LIG 1 3.648 0.043 0.025 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 3.556 2.712 -1.639 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 5.498 0.602 -0.764 0.00 0.00 +0.041 A ATOM 27 C LIG 1 6.129 -0.520 -0.198 0.00 0.00 +0.069 A ATOM 28 C LIG 1 7.498 -0.739 -0.378 0.00 0.00 +0.133 A ATOM 29 C LIG 1 8.239 0.171 -1.134 0.00 0.00 +0.066 A ATOM 30 C LIG 1 7.617 1.283 -1.697 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 8.547 2.396 -2.625 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 6.252 1.503 -1.516 0.00 0.00 +0.043 A BRANCH 28 33 ATOM 33 O LIG 1 8.228 -1.783 0.118 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 7.560 -2.744 0.917 0.00 0.00 +0.575 C ATOM 35 F LIG 1 7.025 -2.172 2.017 0.00 0.00 -0.133 F ATOM 36 F LIG 1 6.587 -3.364 0.216 0.00 0.00 -0.133 F ATOM 37 F LIG 1 8.453 -3.675 1.317 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7