REMARK Name = BDB051573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.277 0.348 -1.076 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.216 1.031 -1.810 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.177 0.221 -0.265 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.038 0.512 -0.872 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.268 0.254 -0.108 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.274 -0.540 -0.958 0.00 0.00 +0.043 C ATOM 7 C LIG 1 2.677 0.265 -2.216 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.616 1.285 -2.634 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.202 0.834 -2.291 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.270 -0.151 0.901 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.634 0.064 -0.581 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.567 -0.328 -1.759 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.047 -1.818 -2.995 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.353 -1.647 -2.380 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -5.072 -1.792 -3.088 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.134 1.312 0.192 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.441 1.225 1.014 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.673 1.718 0.236 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.930 1.706 1.106 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.169 0.337 1.736 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.952 -0.138 2.523 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.691 -0.145 1.659 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.488 -1.158 -0.181 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 3.027 -2.080 0.964 0.00 0.00 -0.014 A ATOM 25 C LIG 1 3.406 -1.901 2.305 0.00 0.00 +0.026 A ATOM 26 C LIG 1 2.950 -2.767 3.305 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 3.433 -2.508 4.938 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 2.115 -3.835 2.996 0.00 0.00 +0.020 A ATOM 29 C LIG 1 1.738 -4.044 1.674 0.00 0.00 +0.002 A ATOM 30 C LIG 1 2.193 -3.181 0.673 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 4.129 -2.049 -1.131 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 4.704 -2.647 -0.620 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 4.626 -0.163 0.195 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 4.228 1.128 0.919 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 5.421 1.841 1.562 0.00 0.00 +0.107 C BRANCH 35 36 ATOM 36 N LIG 1 6.347 2.358 0.583 0.00 0.00 -0.281 N ATOM 37 H LIG 1 6.159 3.230 0.107 0.00 0.00 +0.152 HD ATOM 38 C LIG 1 7.488 1.715 0.215 0.00 0.00 +0.400 C ATOM 39 O LIG 1 7.876 0.646 0.660 0.00 0.00 -0.226 OA BRANCH 38 40 ATOM 40 O LIG 1 8.121 2.450 -0.731 0.00 0.00 -0.454 OA ATOM 41 C LIG 1 9.336 1.864 -1.199 0.00 0.00 +0.282 C ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13