REMARK Name = BDB005039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.213 1.490 1.315 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.169 0.927 1.555 0.00 0.00 -0.029 A ATOM 3 C LIG 1 1.215 1.183 0.653 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.502 0.649 0.843 0.00 0.00 +0.033 A ATOM 5 C LIG 1 2.716 -0.162 1.962 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.684 -0.430 2.866 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.416 0.107 2.662 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.482 0.935 -0.127 0.00 0.00 -0.294 N ATOM 9 H LIG 1 3.484 1.916 -0.387 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 4.655 0.308 -0.388 0.00 0.00 +0.163 A ATOM 11 S LIG 1 4.892 -1.400 -0.311 0.00 0.00 -0.052 S ATOM 12 C LIG 1 6.515 -1.218 -0.842 0.00 0.00 +0.041 A ATOM 13 C LIG 1 6.761 0.133 -1.077 0.00 0.00 +0.080 A ATOM 14 C LIG 1 8.037 0.521 -1.532 0.00 0.00 +0.029 A ATOM 15 C LIG 1 9.027 -0.446 -1.736 0.00 0.00 +0.002 A ATOM 16 C LIG 1 8.759 -1.790 -1.494 0.00 0.00 +0.001 A ATOM 17 C LIG 1 7.500 -2.200 -1.044 0.00 0.00 +0.017 A ATOM 18 N LIG 1 5.692 0.979 -0.836 0.00 0.00 -0.225 NA ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -2.074 0.418 0.832 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -1.654 -0.050 0.033 0.00 0.00 +0.148 HD BRANCH 19 24 ATOM 21 C LIG 1 -6.510 -0.664 -0.791 0.00 0.00 +0.063 A ATOM 22 C LIG 1 -5.594 0.286 -0.292 0.00 0.00 +0.088 A ATOM 23 C LIG 1 -4.298 -0.165 0.025 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -3.391 0.803 0.508 0.00 0.00 +0.130 A ATOM 25 N LIG 1 -3.746 2.083 0.700 0.00 0.00 -0.220 NA ATOM 26 C LIG 1 -4.996 2.410 0.380 0.00 0.00 +0.223 A ATOM 27 C LIG 1 -3.959 -1.532 -0.135 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -4.877 -2.451 -0.623 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -5.926 1.585 -0.113 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -6.149 -2.016 -0.955 0.00 0.00 +0.015 A BRANCH 21 34 ATOM 31 N LIG 1 -8.330 0.970 -1.059 0.00 0.00 -0.325 N ATOM 32 H LIG 1 -9.283 1.204 -1.295 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.709 1.683 -0.688 0.00 0.00 +0.145 HD ATOM 34 C LIG 1 -7.916 -0.323 -1.178 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -8.692 -1.176 -1.596 0.00 0.00 -0.270 OA ENDBRANCH 21 34 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 6