REMARK Name = BDB063444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.337 0.222 1.161 0.00 0.00 -0.284 N ATOM 2 H LIG 1 1.119 0.895 1.880 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.667 0.128 0.744 0.00 0.00 +0.035 A ATOM 4 C LIG 1 3.621 0.964 1.341 0.00 0.00 +0.044 A ATOM 5 C LIG 1 4.979 0.927 0.975 0.00 0.00 +0.053 A ATOM 6 CL LIG 1 6.015 2.031 1.820 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 5.432 0.040 -0.015 0.00 0.00 +0.036 A ATOM 8 C LIG 1 4.470 -0.795 -0.608 0.00 0.00 +0.015 A ATOM 9 C LIG 1 3.118 -0.752 -0.237 0.00 0.00 +0.024 A BRANCH 7 10 ATOM 10 C LIG 1 6.823 -0.094 -0.487 0.00 0.00 +0.141 A ATOM 11 N LIG 1 7.893 0.654 -0.046 0.00 0.00 -0.338 N ATOM 12 H LIG 1 7.837 1.379 0.655 0.00 0.00 +0.167 HD ATOM 13 C LIG 1 9.026 0.256 -0.705 0.00 0.00 +0.069 A ATOM 14 C LIG 1 8.587 -0.753 -1.552 0.00 0.00 +0.092 A ATOM 15 C LIG 1 9.503 -1.400 -2.393 0.00 0.00 +0.071 A ATOM 16 C LIG 1 10.836 -0.993 -2.339 0.00 0.00 +0.161 A ATOM 17 C LIG 1 11.252 0.022 -1.481 0.00 0.00 +0.160 A ATOM 18 F LIG 1 12.542 0.386 -1.457 0.00 0.00 -0.202 F ATOM 19 F LIG 1 11.731 -1.598 -3.135 0.00 0.00 -0.202 F ATOM 20 C LIG 1 10.355 0.679 -0.636 0.00 0.00 +0.069 A ATOM 21 N LIG 1 7.240 -0.953 -1.405 0.00 0.00 -0.228 NA ENDBRANCH 7 10 ENDBRANCH 1 3 BRANCH 1 24 ATOM 22 C LIG 1 -2.125 -0.584 1.178 0.00 0.00 +0.130 A ATOM 23 N LIG 1 -0.933 -0.021 1.468 0.00 0.00 -0.199 NA ATOM 24 C LIG 1 0.159 -0.429 0.799 0.00 0.00 +0.221 A ATOM 25 N LIG 1 0.135 -1.380 -0.140 0.00 0.00 -0.223 NA ATOM 26 C LIG 1 -1.053 -1.944 -0.404 0.00 0.00 +0.118 A ATOM 27 C LIG 1 -2.215 -1.587 0.230 0.00 0.00 +0.064 A BRANCH 22 28 ATOM 28 N LIG 1 -3.298 -0.191 1.883 0.00 0.00 -0.288 N ATOM 29 C LIG 1 -3.051 0.881 2.857 0.00 0.00 +0.137 C BRANCH 28 37 ATOM 30 C LIG 1 -9.758 0.049 -0.025 0.00 0.00 +0.066 C ATOM 31 C LIG 1 -8.329 0.293 -0.337 0.00 0.00 +0.044 A ATOM 32 N LIG 1 -7.900 0.811 -1.537 0.00 0.00 -0.270 N ATOM 33 C LIG 1 -8.727 1.194 -2.659 0.00 0.00 +0.172 C ATOM 34 N LIG 1 -6.564 0.969 -1.633 0.00 0.00 -0.171 NA ATOM 35 C LIG 1 -6.078 0.532 -0.461 0.00 0.00 +0.095 A ATOM 36 C LIG 1 -4.749 0.463 -0.012 0.00 0.00 +0.053 A ATOM 37 C LIG 1 -4.598 -0.062 1.298 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -5.731 -0.478 2.087 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -7.075 -0.417 1.661 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -7.169 0.100 0.374 0.00 0.00 +0.023 A ENDBRANCH 28 37 ENDBRANCH 22 28 ENDBRANCH 1 24 TORSDOF 5