REMARK Name = BDB040188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.228 -1.038 -1.520 0.00 0.00 -0.032 A ATOM 2 C LIG 1 4.544 -2.046 -0.577 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.562 -2.615 0.258 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.259 -2.146 0.123 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.019 -2.542 0.858 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.012 -1.697 0.271 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.517 -0.864 -0.721 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.006 -0.030 -1.437 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.953 -1.157 -0.804 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.904 -0.589 -1.631 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.367 -1.753 0.700 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.354 -0.923 0.144 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.712 -0.948 0.545 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.044 -1.859 1.560 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.089 -2.696 2.133 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.763 -2.644 1.704 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.806 0.029 -0.128 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.217 -0.596 -0.432 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.226 0.171 -1.767 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.817 1.389 -1.724 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.761 -0.482 -2.820 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.686 0.184 -1.690 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -4.807 1.406 0.585 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -5.604 1.428 1.847 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.706 2.214 2.074 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -7.317 3.160 1.179 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -7.132 1.919 3.332 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -6.348 1.010 3.858 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -5.381 0.710 2.930 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 3.901 -3.682 1.264 0.00 0.00 +0.418 C ATOM 31 F LIG 1 3.182 -4.822 1.067 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.209 -4.054 1.252 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.631 -3.290 2.539 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.311 -0.433 -2.386 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 5.678 0.928 -2.000 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 4.831 1.490 -1.978 0.00 0.00 +0.123 HD BRANCH 35 38 ATOM 37 C LIG 1 7.753 0.400 -0.749 0.00 0.00 +0.024 C ATOM 38 C LIG 1 6.367 1.057 -0.711 0.00 0.00 +0.054 C BRANCH 38 39 ATOM 39 C LIG 1 6.529 2.512 -0.310 0.00 0.00 +0.006 C ATOM 40 C LIG 1 6.686 3.632 -1.312 0.00 0.00 +0.005 C ATOM 41 C LIG 1 5.441 3.550 -0.468 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 9