REMARK Name = BDB011734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.609 -0.804 -0.220 0.00 0.00 +0.180 C ATOM 2 C LIG 1 0.515 -1.263 0.740 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.573 -2.421 1.187 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.501 -0.393 1.158 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.528 1.069 1.075 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.180 1.913 0.172 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.107 3.303 0.154 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.953 3.908 1.075 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.539 3.127 2.043 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.133 1.471 -0.793 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.279 2.178 -1.213 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.931 1.875 -2.213 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -1.325 1.745 2.034 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.013 0.110 -1.277 0.00 0.00 +0.146 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 2.852 3.269 -0.381 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.291 4.437 -1.021 0.00 0.00 +0.015 A ATOM 17 C LIG 1 3.865 5.473 -0.279 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.014 5.326 1.108 0.00 0.00 +0.126 A ATOM 19 C LIG 1 3.605 4.149 1.750 0.00 0.00 +0.033 A ATOM 20 C LIG 1 3.033 3.116 1.001 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 N LIG 1 4.614 6.413 1.894 0.00 0.00 +0.056 N ATOM 22 O LIG 1 4.945 7.444 1.293 0.00 0.00 -0.126 OA ATOM 23 O LIG 1 4.747 6.235 3.113 0.00 0.00 -0.126 OA ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 1.680 -2.796 -1.677 0.00 0.00 +0.233 C ATOM 25 N LIG 1 2.355 -1.963 -0.784 0.00 0.00 -0.290 N ATOM 26 C LIG 1 3.548 -2.377 -0.059 0.00 0.00 +0.133 C ATOM 27 O LIG 1 0.578 -2.479 -2.141 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.348 -4.127 -2.107 0.00 0.00 +0.137 C ATOM 29 C LIG 1 3.279 -3.854 -3.286 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 0.584 -5.646 -1.401 0.00 0.00 +0.101 C ATOM 31 N LIG 1 1.319 -5.106 -2.541 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 0.655 -4.596 -3.132 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -1.628 -1.095 1.851 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.038 -0.798 1.327 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -3.393 -1.020 -0.042 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -4.682 -0.635 -0.490 0.00 0.00 -0.016 A ATOM 37 C LIG 1 -5.052 -0.796 -1.837 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -4.170 -1.365 -2.750 0.00 0.00 +0.018 A ATOM 39 C LIG 1 -2.921 -1.793 -2.333 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 -4.687 -1.575 -4.555 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -5.604 -0.103 0.415 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -5.289 0.026 1.766 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -2.547 -1.630 -0.996 0.00 0.00 +0.010 A ATOM 44 C LIG 1 -4.025 -0.336 2.233 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 -3.657 -0.259 3.553 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -4.679 -0.011 4.511 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8