REMARK Name = BDB033288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.698 1.714 0.591 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.360 2.213 0.462 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.138 1.125 -0.618 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.603 1.650 -1.854 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.289 0.493 -2.578 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.319 -0.171 -1.754 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.957 -0.216 -0.326 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.445 -0.199 -0.098 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.687 1.116 -0.711 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.084 2.052 1.025 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.751 2.384 1.243 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.411 3.357 2.121 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.405 3.973 2.777 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.713 3.714 2.651 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.019 2.737 1.778 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.430 1.034 0.178 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.218 0.158 -1.120 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.417 1.252 -0.758 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.614 2.483 -1.396 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.625 2.619 -2.350 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.420 1.525 -2.681 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.378 1.664 -3.604 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.222 0.288 -2.083 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -6.640 -4.134 -0.175 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -6.607 -3.054 0.913 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.882 -1.702 0.369 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.963 -1.175 -0.547 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -4.963 -1.765 -0.945 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -7.732 -0.832 1.209 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -9.204 -0.918 0.803 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -7.502 -1.161 2.694 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -7.817 -2.504 3.057 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -7.604 -3.465 2.021 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.658 0.407 -1.989 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.879 -0.483 -1.630 0.00 0.00 +0.132 C ATOM 36 O LIG 1 6.049 0.061 -2.282 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.818 0.924 -1.441 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.505 0.091 -0.345 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.572 -1.017 0.168 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.111 -0.695 -0.125 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 8.716 -0.581 -0.891 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 8.565 -0.916 -1.846 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 10.162 0.250 -0.799 0.00 0.00 +0.095 S ATOM 44 O LIG 1 9.927 1.628 -1.153 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 11.166 -0.545 -1.459 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.438 0.206 0.860 0.00 0.00 -0.177 NA ATOM 47 H LIG 1 11.185 0.866 1.077 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 10.670 -1.129 1.432 0.00 0.00 +0.078 C ATOM 49 C LIG 1 12.056 -1.681 1.599 0.00 0.00 +0.022 C ATOM 50 C LIG 1 11.265 -1.267 2.805 0.00 0.00 +0.022 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10