REMARK Name = BDB055007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.818 0.814 -1.184 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.599 0.325 -1.660 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.384 0.870 -1.222 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.370 1.916 -0.302 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.593 2.404 0.182 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.807 1.874 -0.273 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.809 2.520 0.184 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.687 3.178 0.947 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.106 2.320 -0.264 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -2.454 1.562 -1.164 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.142 3.171 0.492 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -3.781 2.391 1.568 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 -4.545 1.239 1.038 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -5.657 0.971 2.055 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -5.564 2.145 3.035 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -4.772 3.202 2.284 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 -6.998 0.906 1.328 0.00 0.00 +0.220 C ATOM 18 N LIG 1 -7.311 -0.262 0.632 0.00 0.00 -0.301 N ATOM 19 C LIG 1 -8.576 -0.279 -0.112 0.00 0.00 +0.110 C ATOM 20 C LIG 1 -8.994 -1.679 -0.546 0.00 0.00 +0.050 C ATOM 21 C LIG 1 -7.884 -2.364 -1.340 0.00 0.00 +0.118 C ATOM 22 C LIG 1 -6.481 -2.132 -0.764 0.00 0.00 +0.050 C ATOM 23 C LIG 1 -6.515 -1.496 0.623 0.00 0.00 +0.110 C ATOM 24 O LIG 1 -7.762 1.877 1.322 0.00 0.00 -0.275 OA BRANCH 21 25 ATOM 25 O LIG 1 -8.158 -3.764 -1.425 0.00 0.00 -0.392 OA ATOM 26 H LIG 1 -8.155 -4.136 -0.525 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 S LIG 1 4.328 0.130 -1.834 0.00 0.00 -0.048 S BRANCH 27 34 ATOM 28 C LIG 1 7.388 -1.034 0.249 0.00 0.00 +0.153 A ATOM 29 C LIG 1 6.887 -0.918 1.591 0.00 0.00 +0.105 A ATOM 30 N LIG 1 5.591 -0.534 1.757 0.00 0.00 -0.234 N ATOM 31 C LIG 1 5.301 -0.480 3.094 0.00 0.00 +0.113 A ATOM 32 C LIG 1 6.437 -0.821 3.795 0.00 0.00 +0.022 A ATOM 33 N LIG 1 4.753 -0.222 0.766 0.00 0.00 -0.139 NA ATOM 34 C LIG 1 5.280 -0.305 -0.412 0.00 0.00 +0.214 A ATOM 35 C LIG 1 7.449 -1.095 2.839 0.00 0.00 +0.033 A ATOM 36 N LIG 1 6.558 -0.713 -0.699 0.00 0.00 -0.203 NA BRANCH 28 37 ATOM 37 N LIG 1 8.679 -1.458 0.034 0.00 0.00 -0.281 N ATOM 38 H LIG 1 9.241 -1.681 0.848 0.00 0.00 +0.155 HD BRANCH 37 44 ATOM 39 C LIG 1 9.894 -1.762 -4.794 0.00 0.00 +0.065 C ATOM 40 C LIG 1 9.805 -1.758 -3.318 0.00 0.00 +0.035 A ATOM 41 N LIG 1 10.849 -2.111 -2.514 0.00 0.00 -0.280 N ATOM 42 H LIG 1 11.780 -2.405 -2.790 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 10.566 -2.044 -1.205 0.00 0.00 -0.158 NA ATOM 44 C LIG 1 9.294 -1.634 -1.153 0.00 0.00 +0.146 A ATOM 45 C LIG 1 8.778 -1.443 -2.456 0.00 0.00 +0.068 A ENDBRANCH 37 44 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 9