REMARK Name = BDB017420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.734 1.965 0.121 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 1.770 0.789 -0.224 0.00 0.00 +0.263 C ATOM 3 N LIG 1 0.864 0.216 -1.088 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.076 -0.724 -1.421 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.837 -0.138 0.267 0.00 0.00 +0.130 A ATOM 6 N LIG 1 2.825 -1.390 -0.245 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 3.789 -2.188 0.220 0.00 0.00 +0.224 A ATOM 8 N LIG 1 4.733 -1.848 1.109 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 4.710 -0.590 1.578 0.00 0.00 +0.123 A ATOM 10 C LIG 1 3.757 0.319 1.185 0.00 0.00 +0.076 A BRANCH 9 11 ATOM 11 N LIG 1 5.701 -0.275 2.515 0.00 0.00 -0.322 N ATOM 12 H LIG 1 6.340 -1.070 2.550 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 6.344 1.006 2.643 0.00 0.00 +0.123 C ATOM 14 C LIG 1 7.489 0.997 3.666 0.00 0.00 +0.184 C ATOM 15 O LIG 1 8.485 0.967 2.613 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 7.464 1.236 1.619 0.00 0.00 +0.184 C ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 5 BRANCH 3 17 ATOM 17 C LIG 1 -0.126 0.994 -1.804 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 C LIG 1 -1.223 0.115 -2.426 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 O LIG 1 -0.602 -0.875 -3.263 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -0.259 -0.414 -4.047 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -2.079 -0.575 -1.335 0.00 0.00 +0.117 C BRANCH 21 22 ATOM 22 N LIG 1 -3.255 -1.298 -1.871 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -4.355 -0.404 -2.273 0.00 0.00 +0.120 C ATOM 24 C LIG 1 -5.167 0.169 -1.129 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -5.199 -0.470 0.124 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -5.984 0.061 1.156 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -6.753 1.204 0.940 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.739 1.827 -0.306 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.340 -1.684 0.379 0.00 0.00 +0.051 C ATOM 30 C LIG 1 -5.954 1.311 -1.337 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -3.773 -2.291 -0.913 0.00 0.00 +0.089 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 8