REMARK Name = BDB029028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.979 -1.123 1.309 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.560 -1.612 0.172 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.572 -0.753 -0.196 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.348 -1.076 -1.375 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.933 -2.263 -1.994 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.876 -3.018 -1.506 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.636 -2.678 -3.189 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.274 -0.381 -1.782 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.607 0.308 0.749 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.163 -2.746 -0.452 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.608 0.044 1.674 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.451 1.487 0.822 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.143 1.789 2.002 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.955 2.932 2.079 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.042 3.798 0.977 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.356 3.489 -0.203 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.441 4.515 -1.591 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.569 2.337 -0.282 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.709 3.246 3.320 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.120 4.383 3.528 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.975 2.230 4.195 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.935 1.259 3.918 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.606 2.458 4.955 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.790 4.950 1.018 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.089 5.100 1.943 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.883 -1.752 2.024 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.721 -1.890 0.200 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.046 -2.403 -0.242 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.466 -1.358 1.454 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.230 -0.652 2.108 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.152 -0.898 -0.976 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -4.154 -1.464 -2.204 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.064 -2.147 -2.620 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.921 -2.311 -1.863 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.604 -3.212 -2.512 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.888 -1.735 -0.594 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.020 -1.030 -0.163 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -6.146 1.076 -2.518 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -6.401 -0.077 -1.541 0.00 0.00 +0.098 C ATOM 40 N LIG 1 -5.283 -0.206 -0.581 0.00 0.00 -0.305 N ATOM 41 C LIG 1 -5.465 0.382 0.760 0.00 0.00 +0.098 C ATOM 42 C LIG 1 -5.846 -0.697 1.780 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -6.520 1.510 0.724 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -7.789 1.159 0.167 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 -7.742 0.102 -0.797 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7