REMARK Name = BDB011451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.594 0.478 -0.703 0.00 0.00 +0.206 C ATOM 2 C LIG 1 -2.083 1.921 -0.844 0.00 0.00 +0.160 C ATOM 3 C LIG 1 -3.642 1.931 -0.716 0.00 0.00 +0.210 C ATOM 4 O LIG 1 -4.301 2.999 -1.422 0.00 0.00 -0.376 OA ATOM 5 C LIG 1 -3.565 4.212 -1.413 0.00 0.00 +0.160 C ATOM 6 C LIG 1 -2.296 4.046 -2.237 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -1.737 2.620 -2.177 0.00 0.00 +0.055 C ATOM 8 O LIG 1 -1.605 2.716 0.240 0.00 0.00 -0.479 OA ATOM 9 C LIG 1 -0.301 2.814 0.614 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.836 2.051 0.273 0.00 0.00 +0.079 A ATOM 11 C LIG 1 2.036 2.448 0.919 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.125 3.518 1.820 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.999 4.247 2.128 0.00 0.00 +0.004 A ATOM 14 N LIG 1 0.877 0.927 -0.652 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.200 3.888 1.533 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.215 0.360 -1.308 0.00 0.00 +0.245 C ATOM 17 O LIG 1 -0.100 -0.222 -2.394 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -2.597 -0.750 1.224 0.00 0.00 +0.231 C ATOM 19 N LIG 1 -1.558 -0.049 0.668 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -0.714 0.106 1.207 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.663 -0.933 0.640 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.330 -1.271 2.657 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 N LIG 1 -3.555 -1.889 3.205 0.00 0.00 -0.320 NA ATOM 24 H LIG 1 -4.304 -1.195 3.139 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -3.859 -2.610 2.545 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 27 ATOM 26 C LIG 1 -1.297 -3.498 1.867 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -1.143 -2.243 2.719 0.00 0.00 +0.024 C ENDBRANCH 22 27 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 28 ATOM 28 C LIG 1 2.168 0.397 -1.144 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 2.413 -1.081 -0.807 0.00 0.00 +0.020 A ATOM 30 C LIG 1 2.590 -2.068 -1.841 0.00 0.00 -0.010 A ATOM 31 C LIG 1 2.841 -3.414 -1.464 0.00 0.00 -0.016 A ATOM 32 C LIG 1 3.026 -4.416 -2.432 0.00 0.00 +0.023 A ATOM 33 C LIG 1 2.966 -4.113 -3.787 0.00 0.00 +0.018 A ATOM 34 C LIG 1 2.717 -2.815 -4.195 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 3.217 -5.476 -5.071 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 2.903 -3.765 -0.114 0.00 0.00 +0.012 A ATOM 37 C LIG 1 2.737 -2.809 0.883 0.00 0.00 +0.046 A ATOM 38 C LIG 1 2.532 -1.812 -3.237 0.00 0.00 +0.010 A ATOM 39 C LIG 1 2.511 -1.474 0.551 0.00 0.00 +0.125 A BRANCH 39 40 ATOM 40 O LIG 1 2.351 -0.494 1.495 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 2.788 -0.776 2.821 0.00 0.00 +0.277 C ENDBRANCH 39 40 ENDBRANCH 28 29 ENDBRANCH 14 28 TORSDOF 7