REMARK Name = BDB050506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.601 1.395 -2.620 0.00 0.00 +0.109 A ATOM 2 C LIG 1 0.513 2.186 -2.245 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.759 1.614 -2.163 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.957 0.258 -2.461 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.137 -0.518 -2.850 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.414 0.049 -2.938 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.272 -0.231 -2.354 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.979 0.445 -2.058 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.715 -1.531 -2.531 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -2.025 -2.510 -2.798 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.229 -1.676 -2.349 0.00 0.00 +0.222 C BRANCH 11 12 ATOM 12 N LIG 1 -4.591 -1.594 -0.933 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -4.765 -0.313 -0.415 0.00 0.00 +0.262 A ATOM 14 O LIG 1 -4.544 0.710 -1.065 0.00 0.00 -0.267 OA ATOM 15 C LIG 1 -5.191 -0.218 0.989 0.00 0.00 +0.065 A ATOM 16 C LIG 1 -5.332 -1.408 1.695 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -5.735 -1.351 3.031 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -5.991 -0.122 3.646 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -5.843 1.064 2.926 0.00 0.00 +0.001 A ATOM 20 N LIG 1 -5.077 -2.654 1.116 0.00 0.00 -0.234 NA ATOM 21 C LIG 1 -5.442 1.020 1.592 0.00 0.00 +0.015 A ATOM 22 C LIG 1 -4.724 -2.709 -0.129 0.00 0.00 +0.110 A ATOM 23 C LIG 1 -4.461 -4.076 -0.715 0.00 0.00 +0.086 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 3.209 2.128 -2.775 0.00 0.00 +0.076 S ATOM 25 O LIG 1 3.012 3.549 -2.995 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 4.006 1.348 -3.694 0.00 0.00 -0.150 OA BRANCH 24 30 ATOM 27 N LIG 1 4.676 1.059 0.647 0.00 0.00 -0.298 N ATOM 28 H LIG 1 5.088 1.968 0.785 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.117 0.836 -0.580 0.00 0.00 +0.319 C ATOM 30 N LIG 1 3.846 2.017 -1.246 0.00 0.00 -0.169 N ATOM 31 H LIG 1 3.948 2.915 -0.794 0.00 0.00 +0.178 HD ATOM 32 O LIG 1 3.882 -0.270 -1.035 0.00 0.00 -0.251 OA BRANCH 27 33 ATOM 33 C LIG 1 5.199 -0.048 1.421 0.00 0.00 +0.106 C BRANCH 33 34 ATOM 34 C LIG 1 5.409 0.307 2.891 0.00 0.00 +0.018 C BRANCH 34 36 ATOM 35 C LIG 1 7.832 1.083 2.644 0.00 0.00 +0.004 C ATOM 36 C LIG 1 6.439 1.408 3.162 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 8