REMARK Name = BDB028936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.604 1.147 -1.968 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.739 -0.140 -2.413 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.884 -0.667 -1.856 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.255 -2.021 -2.207 0.00 0.00 +0.263 A ATOM 5 N LIG 1 2.337 -2.632 -3.070 0.00 0.00 -0.302 N ATOM 6 C LIG 1 1.213 -1.968 -3.541 0.00 0.00 +0.204 A ATOM 7 C LIG 1 2.606 -3.994 -3.476 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.277 -2.566 -1.800 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.460 0.329 -1.024 0.00 0.00 +0.017 A ATOM 10 N LIG 1 0.866 -0.748 -3.251 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.642 1.443 -1.117 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.641 0.285 -0.182 0.00 0.00 +0.020 A ATOM 13 C LIG 1 5.662 1.230 -0.310 0.00 0.00 +0.135 A ATOM 14 F LIG 1 5.581 2.209 -1.226 0.00 0.00 -0.205 F ATOM 15 C LIG 1 6.796 1.183 0.497 0.00 0.00 +0.085 A ATOM 16 C LIG 1 6.920 0.176 1.458 0.00 0.00 +0.132 A ATOM 17 C LIG 1 5.909 -0.787 1.614 0.00 0.00 +0.079 A ATOM 18 C LIG 1 4.774 -0.721 0.785 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 5.942 -1.893 2.620 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.984 -2.638 2.795 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.078 -2.051 3.356 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.846 -1.393 3.274 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.095 -2.758 4.077 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 8.045 0.158 2.243 0.00 0.00 -0.506 OA ATOM 25 H LIG 1 8.623 0.900 1.990 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.552 2.063 -2.367 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.355 0.683 -1.749 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.912 0.034 -2.405 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.708 1.890 -1.542 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.099 2.799 -0.812 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.407 0.431 0.420 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.911 -0.754 0.019 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -4.252 -1.440 -0.941 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -3.087 -1.003 -1.546 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -2.362 -1.975 -2.772 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.550 0.220 -1.140 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.221 0.926 -0.138 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -5.499 -0.552 3.175 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -6.120 0.424 2.174 0.00 0.00 +0.097 C ATOM 40 N LIG 1 -5.050 1.151 1.437 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -5.405 2.544 1.077 0.00 0.00 +0.135 C ATOM 42 C LIG 1 -6.924 2.683 0.894 0.00 0.00 +0.179 C ATOM 43 O LIG 1 -7.674 2.376 2.078 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -7.006 1.438 2.937 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7