REMARK Name = BDB005086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.141 2.723 0.961 0.00 0.00 +0.033 C ATOM 2 C LIG 1 1.541 2.456 -0.495 0.00 0.00 +0.099 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.330 2.287 -1.408 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -0.768 1.483 -1.050 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.855 1.299 -1.916 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -1.834 1.916 -3.166 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -0.747 2.708 -3.543 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.328 2.891 -2.673 0.00 0.00 +0.005 A BRANCH 5 9 ATOM 9 N LIG 1 -2.910 0.495 -1.452 0.00 0.00 -0.280 N ATOM 10 H LIG 1 -2.846 0.137 -0.501 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.062 0.100 -2.118 0.00 0.00 +0.273 C ATOM 12 O LIG 1 -4.334 0.380 -3.283 0.00 0.00 -0.268 OA BRANCH 11 13 ATOM 13 C LIG 1 -4.919 -0.713 -1.254 0.00 0.00 +0.163 A ATOM 14 S LIG 1 -6.386 -1.385 -1.817 0.00 0.00 -0.071 S ATOM 15 C LIG 1 -6.647 -2.068 -0.267 0.00 0.00 +0.071 A ATOM 16 C LIG 1 -5.609 -1.746 0.593 0.00 0.00 +0.055 A ATOM 17 N LIG 1 -4.615 -0.965 0.009 0.00 0.00 -0.239 NA BRANCH 16 18 ATOM 18 C LIG 1 -5.482 -2.153 2.055 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -6.675 -1.604 2.864 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.186 -1.602 2.684 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -5.456 -3.690 2.182 0.00 0.00 +0.017 C ENDBRANCH 16 18 ENDBRANCH 11 13 ENDBRANCH 5 9 ENDBRANCH 2 3 BRANCH 2 22 ATOM 22 N LIG 1 2.335 1.226 -0.597 0.00 0.00 -0.322 N ATOM 23 H LIG 1 2.264 0.839 -1.535 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 3.706 1.315 -0.272 0.00 0.00 +0.130 A ATOM 25 C LIG 1 4.514 0.161 -0.369 0.00 0.00 +0.041 A ATOM 26 C LIG 1 5.874 0.314 -0.034 0.00 0.00 +0.088 A ATOM 27 C LIG 1 6.703 -0.821 -0.142 0.00 0.00 +0.063 A ATOM 28 C LIG 1 6.198 -2.064 -0.573 0.00 0.00 +0.015 A ATOM 29 C LIG 1 4.856 -2.207 -0.885 0.00 0.00 +0.002 A ATOM 30 N LIG 1 6.350 1.514 0.369 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 5.492 2.538 0.437 0.00 0.00 +0.223 A ATOM 32 C LIG 1 4.019 -1.104 -0.777 0.00 0.00 +0.013 A ATOM 33 N LIG 1 4.194 2.494 0.141 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 8.162 -0.799 0.183 0.00 0.00 +0.244 C ATOM 35 O LIG 1 8.909 -1.709 -0.163 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 8.652 0.262 0.889 0.00 0.00 -0.325 N ATOM 37 H LIG 1 8.082 1.094 1.016 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 9.651 0.325 1.015 0.00 0.00 +0.145 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 7