REMARK Name = BDB052812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.099 0.553 -0.389 0.00 0.00 +0.041 A ATOM 2 N LIG 1 -1.244 0.402 -0.731 0.00 0.00 -0.312 N ATOM 3 C LIG 1 -1.782 -0.667 -0.008 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.751 -1.224 0.752 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.018 -2.346 1.569 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -2.299 -2.899 1.601 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -3.309 -2.341 0.824 0.00 0.00 +0.090 A ATOM 8 C LIG 1 -3.073 -1.238 -0.009 0.00 0.00 +0.053 A ATOM 9 C LIG 1 0.429 -0.477 0.486 0.00 0.00 +0.066 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.742 -0.714 1.070 0.00 0.00 +0.249 C ATOM 11 N LIG 1 2.554 -1.648 0.423 0.00 0.00 -0.295 N ATOM 12 C LIG 1 2.298 -2.145 -0.935 0.00 0.00 +0.123 C ATOM 13 C LIG 1 2.966 -3.506 -1.202 0.00 0.00 +0.100 C ATOM 14 N LIG 1 4.395 -3.533 -0.844 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 4.888 -2.842 -1.410 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 4.536 -3.162 0.576 0.00 0.00 +0.100 C ATOM 17 C LIG 1 3.931 -1.786 0.900 0.00 0.00 +0.123 C ATOM 18 O LIG 1 2.088 -0.131 2.093 0.00 0.00 -0.270 OA ENDBRANCH 9 10 BRANCH 2 19 ATOM 19 C LIG 1 -1.971 1.188 -1.668 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -3.211 1.731 -1.309 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -3.927 2.493 -2.234 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.413 2.706 -3.513 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.182 2.157 -3.873 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.459 1.395 -2.954 0.00 0.00 +0.026 A ENDBRANCH 2 19 BRANCH 7 25 ATOM 25 S LIG 1 -4.930 -3.077 0.854 0.00 0.00 -0.006 S ATOM 26 O LIG 1 -4.760 -4.490 1.133 0.00 0.00 -0.170 OA ATOM 27 O LIG 1 -5.639 -2.633 -0.331 0.00 0.00 -0.170 OA ATOM 28 C LIG 1 -5.691 -2.319 2.265 0.00 0.00 +0.200 C ENDBRANCH 7 25 BRANCH 1 29 ATOM 29 C LIG 1 0.978 1.695 -0.838 0.00 0.00 +0.090 C BRANCH 29 32 ATOM 30 C LIG 1 3.772 2.471 0.060 0.00 0.00 +0.047 C ATOM 31 C LIG 1 2.541 3.090 0.656 0.00 0.00 -0.012 A ATOM 32 C LIG 1 1.238 2.728 0.248 0.00 0.00 -0.036 A ATOM 33 C LIG 1 0.137 3.386 0.836 0.00 0.00 +0.004 A ATOM 34 C LIG 1 0.312 4.355 1.825 0.00 0.00 +0.003 A ATOM 35 C LIG 1 1.594 4.693 2.237 0.00 0.00 +0.038 A ATOM 36 C LIG 1 2.689 4.066 1.653 0.00 0.00 +0.127 A ATOM 37 F LIG 1 3.916 4.428 2.058 0.00 0.00 -0.205 F ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 5