REMARK Name = BDB012576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.651 -0.240 0.064 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.680 1.026 -0.742 0.00 0.00 +0.159 C ATOM 3 C LIG 1 -0.241 1.141 -1.060 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.513 0.143 -0.522 0.00 0.00 +0.081 A ATOM 5 C LIG 1 1.850 0.349 -0.878 0.00 0.00 +0.064 A ATOM 6 C LIG 1 1.854 1.508 -1.641 0.00 0.00 +0.109 A ATOM 7 N LIG 1 0.561 1.986 -1.747 0.00 0.00 -0.349 N ATOM 8 C LIG 1 0.170 3.178 -2.460 0.00 0.00 +0.148 C ATOM 9 C LIG 1 -0.333 -0.759 0.206 0.00 0.00 +0.255 C ATOM 10 O LIG 1 0.082 -1.751 0.781 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 20 ATOM 11 C LIG 1 -3.764 -3.820 2.827 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -3.929 -2.638 1.917 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -5.179 -2.127 1.539 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -6.447 -2.534 1.862 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.308 -1.730 1.255 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -6.594 -0.823 0.566 0.00 0.00 -0.247 N ATOM 17 C LIG 1 -7.283 0.193 -0.184 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -5.246 -1.027 0.696 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -4.109 -0.385 0.181 0.00 0.00 +0.053 A ATOM 20 C LIG 1 -2.841 -0.871 0.550 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -2.780 -1.984 1.407 0.00 0.00 +0.029 A ENDBRANCH 1 20 BRANCH 2 22 ATOM 22 C LIG 1 -2.203 2.241 0.006 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -3.020 3.170 -0.664 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.503 4.303 -0.003 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.168 4.521 1.332 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -3.765 5.915 2.143 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.353 3.619 2.010 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.869 2.487 1.349 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 5 29 ATOM 29 N LIG 1 2.911 -0.459 -0.522 0.00 0.00 -0.284 N ATOM 30 H LIG 1 2.672 -1.269 0.042 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 4.234 -0.257 -0.876 0.00 0.00 +0.218 C ATOM 32 O LIG 1 4.671 0.671 -1.549 0.00 0.00 -0.275 OA BRANCH 31 33 ATOM 33 C LIG 1 5.130 -1.340 -0.301 0.00 0.00 +0.111 C BRANCH 33 34 ATOM 34 C LIG 1 6.573 -1.190 -0.789 0.00 0.00 +0.093 C BRANCH 34 35 ATOM 35 N LIG 1 7.446 -2.292 -0.333 0.00 0.00 -0.308 NA ATOM 36 C LIG 1 7.715 -2.217 1.105 0.00 0.00 +0.104 C ATOM 37 C LIG 1 8.714 -2.254 -1.070 0.00 0.00 +0.104 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 5 29 TORSDOF 6