REMARK Name = BDB005345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.098 0.983 0.761 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.326 -0.171 0.590 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.036 0.243 0.714 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.329 -0.313 0.630 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.110 0.916 0.980 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.280 2.060 1.173 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.599 3.209 1.433 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.064 1.564 1.013 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.332 2.030 1.071 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.532 0.982 0.901 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -4.388 -0.051 1.339 0.00 0.00 -0.028 A ATOM 12 C LIG 1 -3.931 -1.257 2.113 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -5.779 0.060 1.113 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -6.332 1.194 0.512 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -5.495 2.237 0.133 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -4.115 2.130 0.329 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 C LIG 1 -7.747 1.285 0.305 0.00 0.00 +0.099 C ATOM 18 N LIG 1 -8.893 1.350 0.137 0.00 0.00 -0.191 NA ENDBRANCH 14 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.636 -0.876 -0.749 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.700 -0.051 -1.888 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.959 -0.592 -3.150 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.151 -1.963 -3.289 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.465 -2.631 -4.842 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.084 -2.799 -2.177 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.825 -2.259 -0.914 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.252 1.082 -0.520 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.545 1.069 0.666 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.324 1.218 1.791 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.672 1.293 1.771 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.251 1.242 0.569 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.599 1.155 -0.591 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.626 1.328 0.525 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.919 1.713 -0.361 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.963 1.788 1.361 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.326 1.151 -2.868 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.528 1.007 -1.697 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.736 -1.557 0.394 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.766 -2.050 1.412 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.164 -1.862 -1.039 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7