REMARK Name = BDB000852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.342 -2.517 -0.237 0.00 0.00 +0.159 C ATOM 2 C LIG 1 0.105 -2.464 0.684 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.012 -2.691 0.197 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.192 -1.953 1.958 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.395 -1.731 2.762 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.863 -1.096 4.051 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -0.492 -1.772 4.216 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.433 -0.853 2.077 0.00 0.00 +0.022 C ATOM 9 C LIG 1 3.343 -1.644 1.141 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -1.023 -1.791 2.782 0.00 0.00 +0.162 C ATOM 11 C LIG 1 2.683 -2.822 0.426 0.00 0.00 +0.032 C ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 2.034 -1.226 -2.244 0.00 0.00 +0.242 C ATOM 13 N LIG 1 1.343 -1.307 -1.052 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.560 -0.663 -0.958 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.817 -2.084 -2.634 0.00 0.00 -0.273 OA BRANCH 12 16 ATOM 16 C LIG 1 1.683 0.047 -3.043 0.00 0.00 +0.200 C BRANCH 16 18 ATOM 17 C LIG 1 4.068 0.927 -3.385 0.00 0.00 +0.007 C ATOM 18 C LIG 1 2.774 0.453 -4.037 0.00 0.00 +0.037 C ENDBRANCH 16 18 BRANCH 16 19 ATOM 19 O LIG 1 1.336 1.133 -2.187 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 2.119 1.333 -1.644 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 10 21 ATOM 21 C LIG 1 -1.808 -0.492 2.454 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.948 -0.232 1.108 0.00 0.00 -0.303 N ATOM 23 H LIG 1 -1.838 -1.032 0.487 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -2.352 0.189 3.320 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.736 0.884 0.615 0.00 0.00 +0.134 C BRANCH 25 26 ATOM 26 C LIG 1 -3.172 0.588 -0.817 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -4.417 -0.024 -1.044 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.829 -0.347 -2.339 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.000 -0.072 -3.424 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.758 0.523 -3.216 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.344 0.845 -1.922 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.029 2.231 0.771 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -2.798 3.406 0.841 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -2.187 4.655 0.962 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.798 4.751 1.010 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.019 3.599 0.935 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -0.629 2.348 0.814 0.00 0.00 +0.006 A ENDBRANCH 25 32 ENDBRANCH 22 25 ENDBRANCH 10 21 TORSDOF 8