REMARK Name = BDB007466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.283 1.202 -0.419 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.877 -0.035 0.401 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.007 -1.016 0.665 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.112 -1.250 2.037 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.042 -2.106 2.589 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.913 -2.744 1.708 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.852 -2.505 0.325 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.096 -3.833 2.326 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.193 -0.475 2.721 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.086 -0.433 3.725 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.900 -1.626 -0.204 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.450 0.316 1.857 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.598 1.116 2.207 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.611 -0.565 -0.328 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.066 0.672 -1.088 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.016 1.794 -0.879 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.615 2.385 -0.132 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.817 -1.788 -1.216 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.557 -3.062 -0.682 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.111 -3.160 0.583 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.760 -4.221 -1.436 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.446 -5.772 -0.761 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.227 -4.126 -2.745 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.495 -2.872 -3.293 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.300 -1.712 -2.534 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.343 1.073 -0.600 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.321 0.131 -0.861 0.00 0.00 -0.308 N ATOM 28 H LIG 1 2.024 -0.817 -1.057 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.586 2.149 -0.053 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.651 0.267 -0.266 0.00 0.00 +0.109 C ATOM 31 C LIG 1 3.638 -0.133 1.218 0.00 0.00 +0.200 C ATOM 32 F LIG 1 3.098 -1.388 1.325 0.00 0.00 -0.242 F ATOM 33 C LIG 1 5.058 -0.151 1.799 0.00 0.00 +0.123 C ATOM 34 N LIG 1 5.979 -0.972 0.992 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 6.050 -0.505 -0.395 0.00 0.00 +0.086 C ATOM 36 C LIG 1 4.667 -0.573 -1.046 0.00 0.00 +0.040 C BRANCH 34 37 ATOM 37 C LIG 1 7.308 -1.136 1.611 0.00 0.00 +0.118 C BRANCH 37 38 ATOM 38 C LIG 1 8.185 0.109 1.798 0.00 0.00 +0.228 C ATOM 39 F LIG 1 8.559 0.614 0.594 0.00 0.00 -0.248 F ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 40 ATOM 40 C LIG 1 -3.182 2.214 0.328 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -2.933 4.211 -1.278 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.910 3.296 -0.524 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.737 4.173 0.440 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.875 2.648 -1.532 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 7