REMARK Name = BDB039654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.088 1.235 -0.064 0.00 0.00 -0.321 N ATOM 2 C LIG 1 1.552 1.821 -1.322 0.00 0.00 +0.085 C ATOM 3 C LIG 1 2.409 3.014 -1.761 0.00 0.00 +0.029 C ATOM 4 C LIG 1 0.094 2.325 -1.090 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -0.859 1.255 -0.717 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -0.195 0.218 0.103 0.00 0.00 +0.103 C ATOM 7 C LIG 1 1.069 0.684 0.862 0.00 0.00 +0.121 C ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 5.843 -0.584 0.139 0.00 0.00 +0.129 A ATOM 9 N LIG 1 5.269 -0.495 -1.086 0.00 0.00 -0.213 NA ATOM 10 C LIG 1 4.051 0.096 -1.130 0.00 0.00 +0.235 A ATOM 11 F LIG 1 3.500 0.151 -2.354 0.00 0.00 -0.182 F ATOM 12 C LIG 1 3.341 0.610 -0.026 0.00 0.00 +0.085 A ATOM 13 C LIG 1 4.002 0.489 1.208 0.00 0.00 +0.030 A ATOM 14 C LIG 1 5.258 -0.110 1.302 0.00 0.00 +0.035 A BRANCH 8 18 ATOM 15 C LIG 1 8.973 -2.228 -1.197 0.00 0.00 +0.128 C ATOM 16 N LIG 1 7.652 -1.690 -1.024 0.00 0.00 -0.313 N ATOM 17 H LIG 1 7.080 -1.461 -1.834 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 7.193 -1.232 0.193 0.00 0.00 +0.262 C ATOM 19 O LIG 1 7.815 -1.325 1.244 0.00 0.00 -0.269 OA ENDBRANCH 8 18 ENDBRANCH 1 12 BRANCH 5 20 ATOM 20 C LIG 1 -2.039 1.836 -0.057 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -3.215 0.886 -0.002 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -3.911 0.691 1.197 0.00 0.00 +0.153 A ATOM 23 F LIG 1 -3.516 1.329 2.311 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -5.011 -0.161 1.258 0.00 0.00 +0.104 A ATOM 25 N LIG 1 -5.699 -0.354 2.472 0.00 0.00 -0.317 N ATOM 26 H LIG 1 -5.389 0.133 3.305 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -6.794 -1.181 2.612 0.00 0.00 +0.278 A ATOM 28 C LIG 1 -7.199 -1.847 1.415 0.00 0.00 +0.167 A ATOM 29 N LIG 1 -6.540 -1.667 0.228 0.00 0.00 -0.222 N ATOM 30 N LIG 1 -7.069 -2.380 -0.797 0.00 0.00 -0.171 NA ATOM 31 C LIG 1 -8.094 -3.028 -0.230 0.00 0.00 +0.174 A ATOM 32 C LIG 1 -8.206 -2.726 1.130 0.00 0.00 +0.174 A ATOM 33 F LIG 1 -9.119 -3.204 1.978 0.00 0.00 -0.201 F ATOM 34 O LIG 1 -7.344 -1.302 3.702 0.00 0.00 -0.265 OA ATOM 35 C LIG 1 -5.426 -0.823 0.099 0.00 0.00 +0.092 A ATOM 36 C LIG 1 -4.761 -0.643 -1.113 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -3.659 0.216 -1.158 0.00 0.00 +0.010 A ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 4