REMARK Name = BDB016006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.969 -2.581 0.215 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.967 -1.689 0.086 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.245 -2.131 -0.301 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -0.468 -3.481 -0.568 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.623 -4.315 -0.409 0.00 0.00 +0.125 A ATOM 6 N LIG 1 1.843 -3.899 -0.021 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.718 -0.205 1.389 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.473 -0.714 0.982 0.00 0.00 +0.020 A ATOM 9 C LIG 1 3.288 -2.071 0.642 0.00 0.00 +0.020 A ATOM 10 C LIG 1 4.411 -2.913 0.729 0.00 0.00 +0.011 A ATOM 11 C LIG 1 5.656 -2.426 1.133 0.00 0.00 +0.001 A ATOM 12 C LIG 1 5.807 -1.079 1.462 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 4.107 4.721 1.642 0.00 0.00 +0.172 C ATOM 14 N LIG 1 4.594 3.376 1.833 0.00 0.00 -0.274 N ATOM 15 N LIG 1 5.639 3.160 2.650 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 5.810 1.837 2.593 0.00 0.00 +0.142 A ATOM 17 C LIG 1 4.879 1.197 1.740 0.00 0.00 +0.020 A ATOM 18 C LIG 1 4.107 2.237 1.259 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -1.744 -4.021 -0.972 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -2.003 -4.585 -2.203 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -3.317 -4.957 -2.177 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -4.064 -5.581 -3.242 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -3.926 -4.689 -1.007 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.963 -4.128 -0.271 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -1.273 -1.186 -0.511 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -2.121 -1.519 -0.062 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -0.955 0.208 -0.181 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -2.249 1.043 -0.207 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -2.196 1.855 -1.499 0.00 0.00 +0.011 C ATOM 30 C LIG 1 -3.047 3.079 -1.204 0.00 0.00 +0.113 C ATOM 31 N LIG 1 -2.838 3.317 0.234 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 -0.709 2.137 -1.684 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -2.307 2.109 0.895 0.00 0.00 +0.114 C ATOM 34 C LIG 1 -0.051 0.828 -1.270 0.00 0.00 +0.023 C BRANCH 31 35 ATOM 35 S LIG 1 -3.829 4.374 1.069 0.00 0.00 +0.029 S ATOM 36 O LIG 1 -4.060 5.524 0.222 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -3.289 4.515 2.405 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 -5.362 3.473 1.195 0.00 0.00 +0.215 C ENDBRANCH 31 35 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 6