REMARK Name = BDB038648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 -1.365 0.040 0.00 0.00 -0.021 A ATOM 2 C LIG 1 2.882 -1.886 -1.204 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.561 -1.718 -1.665 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.680 -1.034 -0.833 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.765 -0.702 -1.026 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.106 0.023 0.187 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.025 0.124 1.058 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.096 0.629 2.159 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.106 -0.540 0.396 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.402 -0.689 0.858 0.00 0.00 +0.019 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.401 0.515 0.451 0.00 0.00 +0.129 A ATOM 12 N LIG 1 -2.652 1.082 1.645 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 -3.888 1.545 1.941 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -4.934 1.413 1.032 0.00 0.00 +0.032 A ATOM 15 C LIG 1 -4.710 0.819 -0.212 0.00 0.00 -0.012 A ATOM 16 C LIG 1 -3.407 0.396 -0.501 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.812 0.627 -1.180 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -6.116 -0.636 -1.756 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -7.147 -0.750 -2.700 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.889 0.367 -3.056 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.877 0.245 -3.951 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.623 1.608 -2.498 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -6.589 1.738 -1.569 0.00 0.00 +0.012 A BRANCH 18 24 ATOM 24 C LIG 1 -5.370 -1.844 -1.413 0.00 0.00 +0.164 A ATOM 25 N LIG 1 -5.467 -2.551 -0.240 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -6.348 -2.305 0.868 0.00 0.00 +0.152 C ATOM 27 C LIG 1 -4.543 -3.548 -0.316 0.00 0.00 +0.225 A ATOM 28 N LIG 1 -3.920 -3.481 -1.469 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -4.448 -2.418 -2.165 0.00 0.00 -0.129 NA ENDBRANCH 18 24 ENDBRANCH 15 17 BRANCH 13 30 ATOM 30 C LIG 1 -4.117 2.180 3.292 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -3.083 3.120 3.867 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -4.397 3.663 3.392 0.00 0.00 +0.010 C ENDBRANCH 13 30 ENDBRANCH 6 11 BRANCH 3 33 ATOM 33 C LIG 1 1.116 -2.292 -2.985 0.00 0.00 +0.418 C ATOM 34 F LIG 1 0.279 -1.457 -3.661 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.145 -2.554 -3.836 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.442 -3.462 -2.834 0.00 0.00 -0.166 F ENDBRANCH 3 33 BRANCH 1 37 ATOM 37 C LIG 1 4.740 -1.566 0.503 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 O LIG 1 5.672 -1.377 -0.560 0.00 0.00 -0.374 OA BRANCH 38 39 ATOM 39 C LIG 1 5.958 -0.003 -0.853 0.00 0.00 +0.179 C BRANCH 39 42 ATOM 40 C LIG 1 8.762 -1.118 0.073 0.00 0.00 +0.105 C ATOM 41 N LIG 1 8.414 0.263 -0.236 0.00 0.00 -0.300 NA ATOM 42 C LIG 1 7.015 0.603 0.090 0.00 0.00 +0.082 C ATOM 43 C LIG 1 7.055 2.126 -0.033 0.00 0.00 +0.022 C ATOM 44 C LIG 1 8.452 2.521 0.428 0.00 0.00 +0.017 C ATOM 45 C LIG 1 9.226 1.214 0.527 0.00 0.00 +0.084 C ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9