REMARK Name = BDB042990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.421 -1.496 1.267 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -2.598 -1.343 2.016 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.235 -2.409 2.567 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -2.709 -3.640 2.406 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.573 -3.750 1.697 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -0.904 -2.740 1.119 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.974 1.658 -0.333 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.169 1.159 0.792 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.117 0.666 -0.242 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.565 -0.731 0.026 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -0.728 -0.480 0.658 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.105 0.930 0.598 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.119 1.547 -0.401 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.252 0.799 -1.287 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.430 1.385 -0.246 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 5.040 2.511 0.666 0.00 0.00 +0.000 C ATOM 17 C LIG 1 6.549 2.392 0.887 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.754 3.913 0.096 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.826 -0.053 0.200 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 6.142 -0.619 -0.374 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 6.359 -1.936 0.151 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 5.521 -2.423 0.084 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 6.273 -0.621 -1.920 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 5.101 -1.067 -2.697 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 5.243 -0.654 -4.096 0.00 0.00 +0.105 C BRANCH 24 27 ATOM 26 C LIG 1 5.880 -3.483 -2.999 0.00 0.00 +0.020 C ATOM 27 C LIG 1 4.785 -2.499 -2.599 0.00 0.00 +0.081 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.128 -0.077 2.197 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.244 0.068 2.984 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -5.389 0.664 2.435 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -6.495 0.947 3.244 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -6.458 0.594 4.589 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -7.515 0.859 5.366 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -5.331 -0.000 5.146 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -4.212 -0.248 4.347 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -5.383 1.133 1.038 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -6.153 0.466 0.074 0.00 0.00 -0.295 N ATOM 38 O LIG 1 -4.689 2.121 0.803 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.174 1.045 -1.287 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.422 1.909 -1.483 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -6.037 0.007 -2.402 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -7.021 -0.686 0.365 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -6.273 -2.008 0.361 0.00 0.00 +0.024 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14