REMARK Name = BDB011800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.029 1.419 -0.118 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.411 1.865 -0.169 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.666 3.042 -0.459 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.396 0.927 0.130 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.179 -0.417 0.639 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.115 -1.310 0.301 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.228 -2.656 0.737 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.247 -3.103 1.583 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.202 -2.205 2.014 0.00 0.00 +0.021 A ATOM 10 N LIG 1 -1.037 -0.982 -0.503 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.102 -1.853 -0.788 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -2.524 -2.028 -1.930 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.164 -0.893 1.540 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.147 0.308 -1.148 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.844 -2.483 0.343 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -2.976 -1.844 1.582 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -3.703 -2.452 2.610 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -4.312 -3.695 2.402 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -4.197 -4.325 1.158 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -3.472 -3.718 0.129 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -5.065 -4.312 3.455 0.00 0.00 +0.099 C ATOM 22 N LIG 1 -5.672 -4.810 4.308 0.00 0.00 -0.191 NA ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 24 ATOM 23 C LIG 1 -3.219 2.560 -0.032 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.898 2.554 -0.414 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.460 3.383 -0.808 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -3.723 1.614 0.569 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.977 3.865 -0.368 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -3.733 4.858 0.769 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -6.232 4.682 -0.893 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -5.395 3.534 -0.593 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -5.748 3.029 0.222 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 8 32 ATOM 32 C LIG 1 1.290 -4.471 2.008 0.00 0.00 +0.099 C ATOM 33 N LIG 1 1.321 -5.577 2.359 0.00 0.00 -0.191 NA ENDBRANCH 8 32 BRANCH 4 34 ATOM 34 C LIG 1 2.788 1.409 -0.073 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 3.706 0.473 -0.862 0.00 0.00 +0.020 A ATOM 36 C LIG 1 4.973 0.041 -0.341 0.00 0.00 -0.010 A ATOM 37 C LIG 1 5.745 -0.873 -1.106 0.00 0.00 -0.016 A ATOM 38 C LIG 1 6.979 -1.349 -0.632 0.00 0.00 +0.023 A ATOM 39 C LIG 1 7.480 -0.921 0.592 0.00 0.00 +0.018 A ATOM 40 C LIG 1 6.762 -0.015 1.357 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 9.142 -1.568 1.211 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 5.283 -1.308 -2.351 0.00 0.00 +0.012 A ATOM 43 C LIG 1 4.083 -0.839 -2.878 0.00 0.00 +0.046 A ATOM 44 C LIG 1 5.532 0.462 0.893 0.00 0.00 +0.010 A ATOM 45 C LIG 1 3.302 0.060 -2.156 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 2.134 0.602 -2.628 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 1.766 0.318 -3.976 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9