REMARK Name = BDB054117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.702 -1.401 -0.026 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.722 -0.296 -0.858 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.502 -0.276 -1.520 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.322 -1.833 0.496 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.501 0.408 -1.229 0.00 0.00 +0.090 C ATOM 6 C LIG 1 1.124 1.170 -0.041 0.00 0.00 +0.133 C ATOM 7 N LIG 1 2.237 2.039 -0.426 0.00 0.00 -0.266 N ATOM 8 C LIG 1 3.152 2.374 0.568 0.00 0.00 +0.403 C ATOM 9 O LIG 1 3.195 1.833 1.666 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.028 2.910 -1.578 0.00 0.00 +0.111 C ATOM 11 C LIG 1 1.456 2.153 -2.770 0.00 0.00 +0.021 C ATOM 12 C LIG 1 0.206 1.373 -2.384 0.00 0.00 +0.025 C BRANCH 8 13 ATOM 13 O LIG 1 3.994 3.369 0.182 0.00 0.00 -0.445 OA BRANCH 13 14 ATOM 14 C LIG 1 4.955 3.787 1.158 0.00 0.00 +0.269 C BRANCH 14 15 ATOM 15 C LIG 1 4.434 4.984 1.910 0.00 0.00 -0.010 A ATOM 16 C LIG 1 4.534 6.271 1.362 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.037 7.376 2.057 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.428 7.203 3.299 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.312 5.927 3.846 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.808 4.822 3.153 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 2 5 BRANCH 1 21 ATOM 21 C LIG 1 -2.066 -2.123 0.067 0.00 0.00 +0.162 C BRANCH 21 22 ATOM 22 C LIG 1 -2.238 -2.870 1.409 0.00 0.00 +0.018 C ATOM 23 C LIG 1 -2.238 -1.880 2.591 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -2.461 -2.582 3.929 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -3.740 -3.410 3.925 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.760 -4.396 2.764 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.539 -3.698 1.424 0.00 0.00 +0.006 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -2.382 -2.611 -2.338 0.00 0.00 +0.230 C ATOM 29 N LIG 1 -2.087 -3.054 -1.067 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.504 -3.875 -0.969 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -2.737 -1.446 -2.542 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -2.304 -3.671 -3.471 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -1.116 -4.624 -3.357 0.00 0.00 +0.034 C BRANCH 32 35 ATOM 34 C LIG 1 -1.138 -2.319 -5.180 0.00 0.00 +0.101 C ATOM 35 N LIG 1 -2.369 -3.001 -4.795 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 -3.111 -2.297 -4.734 0.00 0.00 +0.122 HD ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 21 29 ENDBRANCH 1 21 TORSDOF 9