REMARK Name = BDB053641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.988 0.712 -0.759 0.00 0.00 +0.141 A ATOM 2 N LIG 1 3.752 0.511 0.549 0.00 0.00 -0.237 NA ATOM 3 C LIG 1 2.460 0.627 0.951 0.00 0.00 +0.136 A ATOM 4 C LIG 1 1.384 0.955 0.122 0.00 0.00 +0.052 A ATOM 5 C LIG 1 1.692 1.192 -1.216 0.00 0.00 +0.028 A ATOM 6 C LIG 1 3.006 1.067 -1.668 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.090 1.042 0.654 0.00 0.00 -0.282 N ATOM 8 H LIG 1 -0.200 0.225 1.182 0.00 0.00 +0.155 HD BRANCH 7 9 ATOM 9 C LIG 1 -1.058 1.614 0.099 0.00 0.00 +0.221 A ATOM 10 N LIG 1 -2.213 1.020 0.449 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -3.296 1.633 -0.058 0.00 0.00 +0.164 A ATOM 12 C LIG 1 -3.300 2.767 -0.846 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -4.657 3.025 -1.099 0.00 0.00 +0.146 A ATOM 14 N LIG 1 -5.468 2.123 -0.540 0.00 0.00 -0.177 NA ATOM 15 C LIG 1 -2.065 3.311 -1.151 0.00 0.00 +0.127 A ATOM 16 N LIG 1 -4.614 1.278 0.091 0.00 0.00 -0.243 N ATOM 17 N LIG 1 -0.948 2.716 -0.672 0.00 0.00 -0.222 NA BRANCH 16 18 ATOM 18 C LIG 1 -5.155 0.120 0.810 0.00 0.00 +0.109 C ATOM 19 C LIG 1 -4.671 -1.196 0.183 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -5.320 -2.489 0.700 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -6.641 -2.312 1.439 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.526 -1.700 2.840 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.221 -0.977 3.168 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -4.921 0.257 2.320 0.00 0.00 +0.027 C ENDBRANCH 16 18 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 N LIG 1 5.353 0.633 -1.155 0.00 0.00 -0.186 N BRANCH 25 27 ATOM 26 C LIG 1 6.292 2.670 0.383 0.00 0.00 +0.218 C ATOM 27 S LIG 1 6.136 2.119 -1.304 0.00 0.00 +0.044 S ATOM 28 O LIG 1 7.474 1.869 -1.798 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 5.272 3.043 -2.005 0.00 0.00 -0.155 OA ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 6.137 -0.489 -0.599 0.00 0.00 +0.168 C BRANCH 30 31 ATOM 31 C LIG 1 5.780 -1.793 -1.277 0.00 0.00 -0.025 A ATOM 32 C LIG 1 4.910 -2.706 -0.676 0.00 0.00 +0.025 A ATOM 33 C LIG 1 4.567 -3.850 -1.376 0.00 0.00 +0.111 A ATOM 34 N LIG 1 5.022 -4.141 -2.612 0.00 0.00 -0.263 NA ATOM 35 C LIG 1 5.855 -3.242 -3.178 0.00 0.00 +0.111 A ATOM 36 C LIG 1 6.258 -2.071 -2.560 0.00 0.00 +0.025 A ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 7