REMARK Name = BDB005767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 -0.544 1.055 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.074 -0.606 0.097 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.618 -1.794 0.276 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.086 -2.303 1.459 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.584 -3.479 2.016 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.611 -4.074 1.312 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.137 -3.606 0.149 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.645 -2.464 -0.399 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.921 -1.511 1.930 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.217 -5.321 1.811 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.202 -5.895 1.109 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.596 -5.569 0.242 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.562 -6.998 1.777 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.431 -7.788 1.446 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.784 -7.094 2.906 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.905 -5.961 2.889 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.223 -2.072 -1.671 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.525 -2.220 -2.877 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.121 -1.832 -4.074 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.272 -1.983 -5.557 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.405 -1.315 -4.037 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.122 -1.169 -2.897 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.520 -1.565 -1.749 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.026 0.676 0.078 0.00 0.00 +0.082 C ATOM 25 N LIG 1 1.988 0.451 1.116 0.00 0.00 -0.295 N ATOM 26 C LIG 1 2.559 0.747 2.437 0.00 0.00 +0.142 C ATOM 27 C LIG 1 3.644 1.796 2.147 0.00 0.00 +0.081 C ATOM 28 C LIG 1 3.073 3.205 1.994 0.00 0.00 +0.043 C ATOM 29 C LIG 1 4.234 1.258 0.845 0.00 0.00 +0.058 C BRANCH 24 31 ATOM 30 C LIG 1 4.287 -0.116 -1.972 0.00 0.00 +0.009 C ATOM 31 C LIG 1 3.373 -0.542 -0.816 0.00 0.00 +0.003 C ATOM 32 C LIG 1 4.011 -1.725 -0.079 0.00 0.00 +0.009 C ENDBRANCH 24 31 BRANCH 27 33 ATOM 33 O LIG 1 4.658 1.820 3.148 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 4.238 2.053 3.994 0.00 0.00 +0.210 HD ENDBRANCH 27 33 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.276 0.460 -0.828 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.500 1.288 -0.384 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.010 2.174 -1.541 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.453 3.592 -1.472 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.855 4.311 -0.170 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.086 5.195 -0.376 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.094 3.332 0.993 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.188 2.112 0.883 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7