REMARK Name = BDB061372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.682 -0.480 -0.535 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -1.384 -0.774 -0.704 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.492 0.208 -0.553 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.808 1.464 -0.244 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -2.100 1.778 -0.106 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -3.080 0.814 -0.249 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -5.047 -4.083 -0.275 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -5.539 -2.799 0.279 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -4.455 -1.721 0.528 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.660 -1.487 -0.696 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -3.114 -2.734 -1.274 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -4.240 -3.775 -1.482 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -4.010 -6.277 0.298 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -4.308 -4.848 0.740 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 0.839 -0.151 -0.752 0.00 0.00 -0.309 N ATOM 16 H LIG 1 0.793 -1.018 -1.277 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 1.649 0.909 -1.364 0.00 0.00 +0.092 C ATOM 18 C LIG 1 2.879 0.310 -2.074 0.00 0.00 +0.130 C ATOM 19 N LIG 1 3.904 0.201 -1.045 0.00 0.00 -0.296 N ATOM 20 C LIG 1 4.964 -0.666 -1.195 0.00 0.00 +0.250 C ATOM 21 O LIG 1 5.139 -1.368 -2.187 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 3.506 0.929 0.153 0.00 0.00 +0.110 C ATOM 23 C LIG 1 2.312 1.768 -0.283 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 5.917 -0.809 -0.085 0.00 0.00 +0.075 A ATOM 25 C LIG 1 6.754 0.242 0.277 0.00 0.00 +0.172 A ATOM 26 F LIG 1 6.687 1.423 -0.357 0.00 0.00 -0.202 F ATOM 27 C LIG 1 7.674 0.071 1.305 0.00 0.00 +0.177 A ATOM 28 F LIG 1 8.465 1.097 1.655 0.00 0.00 -0.201 F ATOM 29 C LIG 1 7.770 -1.155 1.964 0.00 0.00 +0.079 A ATOM 30 CL LIG 1 8.903 -1.376 3.241 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 6.947 -2.220 1.589 0.00 0.00 +0.024 A ATOM 32 C LIG 1 6.021 -2.050 0.556 0.00 0.00 +0.017 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 33 ATOM 33 N LIG 1 -2.506 3.108 0.152 0.00 0.00 -0.283 N ATOM 34 H LIG 1 -3.249 3.124 0.836 0.00 0.00 +0.155 HD BRANCH 33 35 ATOM 35 C LIG 1 -1.780 4.240 -0.003 0.00 0.00 +0.146 A ATOM 36 N LIG 1 -0.725 4.438 -0.797 0.00 0.00 -0.158 NA ATOM 37 N LIG 1 -0.386 5.718 -0.605 0.00 0.00 -0.280 N ATOM 38 H LIG 1 0.414 6.080 -1.113 0.00 0.00 +0.189 HD ATOM 39 C LIG 1 -1.202 6.377 0.270 0.00 0.00 +0.035 A ATOM 40 C LIG 1 -1.013 7.802 0.613 0.00 0.00 +0.065 C ATOM 41 C LIG 1 -2.126 5.439 0.673 0.00 0.00 +0.068 A ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 7