REMARK Name = BDB014594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.956 4.801 -0.376 0.00 0.00 +0.324 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 3.356 4.737 -0.069 0.00 0.00 -0.272 OA ATOM 3 C LIG 1 2.248 4.411 0.351 0.00 0.00 +0.251 C ATOM 4 N LIG 1 2.060 3.680 1.504 0.00 0.00 -0.310 N ATOM 5 H LIG 1 1.103 3.543 1.817 0.00 0.00 +0.149 HD BRANCH 4 6 ATOM 6 C LIG 1 3.147 3.316 2.393 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 4.204 2.362 1.798 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 5.194 2.145 2.809 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 6.023 1.932 2.342 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.565 1.019 1.357 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 4.418 -0.011 0.734 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 5.156 -0.820 1.713 0.00 0.00 +0.120 C ATOM 13 C LIG 1 6.071 -1.851 1.081 0.00 0.00 -0.030 A ATOM 14 C LIG 1 6.469 -1.742 -0.264 0.00 0.00 -0.042 A ATOM 15 C LIG 1 7.359 -2.680 -0.807 0.00 0.00 +0.004 A ATOM 16 C LIG 1 7.869 -3.709 -0.015 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.483 -3.814 1.320 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.890 -0.656 -1.134 0.00 0.00 +0.051 C ATOM 19 C LIG 1 6.593 -2.889 1.867 0.00 0.00 +0.005 A ATOM 20 C LIG 1 5.303 0.501 -0.315 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 O LIG 1 -0.222 4.137 0.070 0.00 0.00 -0.483 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.485 2.884 -0.411 0.00 0.00 +0.122 A ATOM 23 C LIG 1 -1.730 2.371 -0.037 0.00 0.00 +0.058 A ATOM 24 C LIG 1 -2.129 1.091 -0.442 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -1.257 0.305 -1.204 0.00 0.00 +0.013 A ATOM 26 C LIG 1 -0.010 0.812 -1.575 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.372 2.100 -1.187 0.00 0.00 +0.046 A BRANCH 24 28 ATOM 28 C LIG 1 -3.472 0.601 -0.018 0.00 0.00 +0.244 C ATOM 29 N LIG 1 -4.070 -0.328 -0.848 0.00 0.00 -0.310 N ATOM 30 H LIG 1 -3.721 -0.389 -1.797 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -4.000 1.046 0.994 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.449 -0.729 -0.618 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -5.788 -2.041 -1.349 0.00 0.00 +0.103 C BRANCH 33 34 ATOM 34 N LIG 1 -7.167 -2.543 -1.272 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -8.154 -1.638 -1.887 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -9.565 -2.251 -1.834 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -9.954 -2.539 -0.483 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -9.017 -3.450 0.116 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -7.591 -2.870 0.104 0.00 0.00 +0.112 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12