REMARK Name = BDB017340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.804 -0.919 0.516 0.00 0.00 +0.221 A ATOM 2 N LIG 1 1.516 -1.024 0.143 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 0.836 -2.148 0.456 0.00 0.00 +0.143 A ATOM 4 C LIG 1 1.440 -3.177 1.167 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 0.630 -4.631 1.597 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 2.758 -2.986 1.505 0.00 0.00 +0.137 A ATOM 7 N LIG 1 3.456 -1.877 1.191 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 3.429 0.272 0.144 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.741 0.828 -0.349 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 N LIG 1 6.774 1.007 0.907 0.00 0.00 -0.267 N ATOM 11 N LIG 1 6.473 2.146 0.243 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 5.191 1.971 -0.097 0.00 0.00 +0.157 A ATOM 13 C LIG 1 4.680 0.730 0.339 0.00 0.00 +0.071 A ATOM 14 C LIG 1 5.731 0.131 0.986 0.00 0.00 +0.131 A BRANCH 10 15 ATOM 15 C LIG 1 8.111 0.822 1.444 0.00 0.00 +0.174 C BRANCH 15 17 ATOM 16 C LIG 1 9.070 0.032 -0.796 0.00 0.00 +0.039 C ATOM 17 C LIG 1 9.222 0.969 0.396 0.00 0.00 +0.133 C BRANCH 17 18 ATOM 18 O LIG 1 9.317 2.314 -0.077 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 8.398 2.608 -0.269 0.00 0.00 +0.210 HD ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 20 ATOM 20 N LIG 1 -0.534 -2.245 0.117 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -0.703 -3.183 -0.245 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -1.065 -1.194 -0.757 0.00 0.00 +0.072 C ATOM 23 C LIG 1 -2.425 -1.641 -1.308 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.405 -1.253 -0.202 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.898 0.112 0.256 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -3.623 1.112 -0.654 0.00 0.00 +0.113 C ATOM 27 N LIG 1 -4.808 0.389 -1.127 0.00 0.00 -0.181 NA ATOM 28 C LIG 1 -4.830 -1.002 -0.666 0.00 0.00 +0.113 C ATOM 29 C LIG 1 -1.380 0.081 0.053 0.00 0.00 +0.027 C BRANCH 27 30 ATOM 30 S LIG 1 -6.173 1.177 -1.654 0.00 0.00 +0.032 S ATOM 31 O LIG 1 -5.721 2.206 -2.571 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -7.123 0.175 -2.091 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 -6.841 2.036 -0.216 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 -7.020 1.072 0.913 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -8.108 1.326 1.930 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -8.216 0.157 0.992 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 20 22 ENDBRANCH 3 20 TORSDOF 10