REMARK Name = BDB028989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.506 5.101 0.394 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.252 3.819 -0.228 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.123 2.766 0.080 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.080 2.877 0.841 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.774 1.528 -0.587 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.320 0.215 -0.587 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.509 -0.547 -1.414 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.510 0.258 -1.905 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.667 1.524 -1.409 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.833 2.555 -1.686 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.170 3.656 -1.081 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.482 -0.333 0.091 0.00 0.00 -0.012 A ATOM 13 C LIG 1 4.384 -1.532 0.812 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.504 -2.063 1.471 0.00 0.00 +0.081 A ATOM 15 C LIG 1 6.739 -1.412 1.377 0.00 0.00 +0.164 A ATOM 16 C LIG 1 6.826 -0.217 0.665 0.00 0.00 +0.166 A ATOM 17 F LIG 1 8.001 0.423 0.566 0.00 0.00 -0.202 F ATOM 18 C LIG 1 5.714 0.325 0.027 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 5.313 -3.310 2.250 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.470 -4.142 1.948 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.111 -3.474 3.352 0.00 0.00 -0.325 N ATOM 22 H LIG 1 5.828 -4.237 3.958 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.472 -2.652 3.827 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.888 -1.908 1.935 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 7.749 -2.848 2.160 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.477 -0.155 -2.840 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.860 -0.396 -2.163 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.438 0.750 -1.648 0.00 0.00 -0.282 N ATOM 29 H LIG 1 -0.888 1.610 -1.719 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.359 -1.520 -2.149 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.669 0.875 -0.967 0.00 0.00 +0.074 A ATOM 32 C LIG 1 -3.036 2.144 -0.535 0.00 0.00 +0.163 A ATOM 33 F LIG 1 -2.243 3.203 -0.759 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -4.228 2.299 0.137 0.00 0.00 +0.153 A ATOM 35 N LIG 1 -5.076 1.280 0.400 0.00 0.00 -0.237 NA ATOM 36 C LIG 1 -4.741 0.037 -0.019 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.532 -0.187 -0.691 0.00 0.00 +0.069 A BRANCH 36 38 ATOM 38 N LIG 1 -5.594 -1.042 0.280 0.00 0.00 -0.311 N ATOM 39 C LIG 1 -6.779 -0.650 1.077 0.00 0.00 +0.134 C ATOM 40 C LIG 1 -7.589 -1.899 1.459 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -7.979 -2.649 0.297 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -6.813 -3.071 -0.427 0.00 0.00 +0.178 C ATOM 43 C LIG 1 -5.965 -1.873 -0.887 0.00 0.00 +0.134 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7