REMARK Name = BDB014021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.525 0.409 0.886 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.123 0.155 1.482 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.613 1.012 2.217 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.499 -1.062 1.196 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.073 -2.029 0.310 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.617 -1.638 -0.931 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.201 -2.599 -1.773 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -2.235 -3.941 -1.400 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.687 -4.334 -0.185 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.537 -0.209 -1.394 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -1.109 -3.384 0.662 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.479 0.698 -0.614 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.471 1.748 1.685 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.115 1.543 1.603 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -2.469 2.128 2.124 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.287 1.011 1.133 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.877 2.977 2.528 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.631 2.687 4.009 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.554 3.969 1.072 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.309 3.300 2.345 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.821 2.411 2.341 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.730 -1.405 1.939 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.908 -1.817 1.059 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.544 -0.873 0.187 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.585 -1.316 -0.664 0.00 0.00 -0.017 A ATOM 26 C LIG 1 4.221 -0.421 -1.545 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.873 0.936 -1.604 0.00 0.00 -0.017 A ATOM 28 C LIG 1 2.864 1.385 -0.751 0.00 0.00 +0.009 A ATOM 29 C LIG 1 3.998 -2.650 -0.620 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.415 -3.555 0.266 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.217 0.501 0.123 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.380 -3.150 1.109 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 4.560 1.858 -2.518 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.516 1.666 -3.908 0.00 0.00 +0.008 A ATOM 35 C LIG 1 5.168 2.546 -4.775 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.877 3.631 -4.264 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.934 3.837 -2.887 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.279 2.958 -2.022 0.00 0.00 +0.008 A ENDBRANCH 27 33 BRANCH 32 39 ATOM 39 O LIG 1 1.788 -3.976 2.032 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 2.108 -5.363 1.979 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7