REMARK Name = BDB028996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.207 3.341 -2.393 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.883 2.897 -2.011 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.713 1.553 -1.658 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.609 0.715 -1.689 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.359 1.242 -1.252 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.716 0.057 -0.806 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.395 0.396 -0.565 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.239 1.742 -0.813 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.421 2.252 -1.274 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.606 3.540 -1.639 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.832 3.805 -1.976 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.245 -1.272 -0.565 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -2.691 -2.395 -1.178 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -1.660 -2.277 -2.028 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -3.205 -3.657 -0.911 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -2.674 -4.740 -1.502 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -4.275 -3.831 -0.031 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -4.849 -2.719 0.596 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.323 -1.442 0.320 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -5.984 -2.790 1.565 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.394 -1.794 2.150 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.553 -4.007 1.792 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.181 -4.850 1.369 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.298 -4.072 2.471 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -4.726 -5.108 0.196 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -4.186 -5.707 -0.358 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.014 2.496 -0.587 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.065 2.953 0.859 0.00 0.00 +0.237 C ATOM 29 N LIG 1 0.631 2.172 1.829 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.268 2.405 2.750 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.481 3.999 1.225 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.486 1.054 1.765 0.00 0.00 +0.057 A ATOM 33 C LIG 1 1.414 0.088 2.769 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 0.292 0.193 4.071 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.254 -1.004 2.676 0.00 0.00 +0.134 A ATOM 36 N LIG 1 3.171 -1.169 1.692 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.316 -0.197 0.769 0.00 0.00 +0.123 A ATOM 38 C LIG 1 2.472 0.919 0.785 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.292 -0.336 -0.203 0.00 0.00 -0.312 N ATOM 40 C LIG 1 5.059 0.843 -0.626 0.00 0.00 +0.138 C ATOM 41 C LIG 1 6.382 0.284 -1.169 0.00 0.00 +0.140 C ATOM 42 C LIG 1 6.548 -1.040 -0.449 0.00 0.00 +0.039 C ATOM 43 C LIG 1 7.321 -0.641 0.790 0.00 0.00 +0.035 C ATOM 44 C LIG 1 8.221 0.449 0.251 0.00 0.00 +0.160 C ATOM 45 O LIG 1 7.495 1.109 -0.796 0.00 0.00 -0.375 OA ATOM 46 C LIG 1 5.132 -1.539 -0.205 0.00 0.00 +0.112 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7