REMARK Name = BDB027246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.469 1.427 0.145 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.716 0.894 0.503 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.881 1.407 -0.103 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.793 2.432 -1.044 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.600 2.974 -1.380 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.489 2.466 -0.792 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.973 3.005 -1.726 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.103 2.228 -2.040 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.202 2.796 -2.685 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.258 2.024 -2.979 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.202 4.139 -3.031 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.260 4.679 -3.651 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.099 4.933 -2.747 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.994 4.366 -2.102 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.012 0.002 0.606 0.00 0.00 +0.040 C ATOM 16 C LIG 1 1.821 0.650 -0.190 0.00 0.00 +0.127 C ATOM 17 N LIG 1 0.710 0.954 0.750 0.00 0.00 -0.327 N ATOM 18 C LIG 1 1.083 1.747 1.945 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.544 2.187 1.909 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.518 1.032 1.655 0.00 0.00 +0.025 C BRANCH 15 21 ATOM 21 N LIG 1 2.455 -1.150 1.376 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 1.504 -0.895 1.654 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.348 -1.951 0.749 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 25 ATOM 24 C LIG 1 4.874 0.623 -1.134 0.00 0.00 +0.016 C ATOM 25 C LIG 1 4.105 -0.494 -0.412 0.00 0.00 +0.056 C BRANCH 25 26 ATOM 26 C LIG 1 5.096 -1.538 0.085 0.00 0.00 +0.046 A ATOM 27 N LIG 1 5.240 -2.627 -0.721 0.00 0.00 -0.260 NA ATOM 28 C LIG 1 6.122 -3.582 -0.347 0.00 0.00 +0.111 A ATOM 29 C LIG 1 6.891 -3.509 0.801 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.747 -2.389 1.613 0.00 0.00 +0.003 A ATOM 31 C LIG 1 5.845 -1.388 1.251 0.00 0.00 +0.023 A ENDBRANCH 25 26 ENDBRANCH 15 25 ENDBRANCH 1 17 BRANCH 2 32 ATOM 32 C LIG 1 -1.851 -0.244 1.486 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -2.169 -1.486 0.807 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -3.384 -2.112 0.797 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -3.184 -3.262 0.048 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -4.295 -4.107 -0.116 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -5.459 -3.764 0.477 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -5.508 -2.607 1.171 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -1.874 -3.347 -0.382 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -4.522 -1.711 1.385 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -1.296 -2.262 0.090 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -4.248 -5.294 -0.835 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -4.967 -5.944 -0.546 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -3.305 -5.653 -0.955 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8