REMARK Name = BDB031381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.543 1.598 -1.218 0.00 0.00 -0.324 N ATOM 2 C LIG 1 0.616 0.442 -1.265 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.245 0.370 0.022 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.969 1.615 0.374 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.003 2.735 0.395 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.871 2.868 -0.879 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.473 0.748 -0.079 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.918 0.001 -1.063 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.645 0.320 -1.397 0.00 0.00 +0.235 A ATOM 10 F LIG 1 3.129 -0.395 -2.413 0.00 0.00 -0.182 F ATOM 11 C LIG 1 2.854 1.334 -0.807 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.500 2.072 0.192 0.00 0.00 +0.030 A ATOM 13 C LIG 1 4.814 1.781 0.567 0.00 0.00 +0.035 A BRANCH 7 15 ATOM 14 O LIG 1 7.472 1.023 1.177 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 6.880 0.406 0.298 0.00 0.00 +0.263 C ATOM 16 N LIG 1 7.418 -0.639 -0.428 0.00 0.00 -0.307 N ATOM 17 H LIG 1 6.815 -1.053 -1.136 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 8.736 -1.135 -0.227 0.00 0.00 +0.073 C ATOM 19 C LIG 1 8.963 -2.398 0.557 0.00 0.00 +0.024 C ATOM 20 C LIG 1 9.201 -2.384 -0.925 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 -2.096 1.909 -0.524 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 C LIG 1 -3.261 0.965 -0.342 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.103 1.088 0.769 0.00 0.00 +0.152 A ATOM 24 F LIG 1 -3.896 2.069 1.663 0.00 0.00 -0.203 F ATOM 25 C LIG 1 -5.173 0.214 0.958 0.00 0.00 +0.089 A ATOM 26 C LIG 1 -5.421 -0.806 0.025 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -6.556 -1.674 0.290 0.00 0.00 +0.138 A ATOM 28 O LIG 1 -6.890 -2.720 -0.552 0.00 0.00 -0.491 OA ATOM 29 C LIG 1 -8.150 -3.182 -0.002 0.00 0.00 +0.234 C ATOM 30 C LIG 1 -8.361 -2.558 1.383 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -7.319 -1.524 1.364 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -7.082 -0.467 2.350 0.00 0.00 +0.256 A ATOM 33 O LIG 1 -7.796 -0.334 3.335 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -4.591 -0.936 -1.091 0.00 0.00 +0.014 A ATOM 35 N LIG 1 -6.011 0.353 2.086 0.00 0.00 -0.319 N ATOM 36 H LIG 1 -5.817 1.090 2.754 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 -3.518 -0.056 -1.273 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5