REMARK Name = BDB050507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.347 0.062 -0.120 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.627 -1.110 0.123 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.571 -1.071 0.846 0.00 0.00 +0.030 A ATOM 4 C LIG 1 1.054 0.151 1.317 0.00 0.00 +0.109 A ATOM 5 C LIG 1 0.341 1.329 1.093 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.857 1.280 0.374 0.00 0.00 +0.025 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.252 -0.943 -1.409 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -2.560 0.108 -0.833 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -3.004 1.027 -0.904 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -2.901 -2.120 -1.433 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -4.559 -0.510 -2.080 0.00 0.00 +0.222 C BRANCH 11 13 ATOM 12 C LIG 1 -6.496 -0.994 -0.566 0.00 0.00 +0.113 A ATOM 13 N LIG 1 -5.558 -0.115 -1.084 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -5.490 1.205 -0.641 0.00 0.00 +0.262 A ATOM 15 O LIG 1 -4.594 1.980 -0.978 0.00 0.00 -0.267 OA ATOM 16 C LIG 1 -6.523 1.642 0.307 0.00 0.00 +0.065 A ATOM 17 C LIG 1 -7.442 0.689 0.731 0.00 0.00 +0.078 A ATOM 18 C LIG 1 -8.436 1.070 1.635 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -8.504 2.385 2.105 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -7.574 3.331 1.673 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.578 2.961 0.771 0.00 0.00 +0.015 A ATOM 22 N LIG 1 -7.401 -0.636 0.289 0.00 0.00 -0.234 NA BRANCH 12 24 ATOM 23 C LIG 1 -7.442 -3.356 -0.306 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -6.472 -2.444 -1.042 0.00 0.00 +0.071 C ENDBRANCH 12 24 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 S LIG 1 2.587 0.197 2.228 0.00 0.00 +0.076 S ATOM 26 O LIG 1 2.702 -1.076 2.905 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.615 1.461 2.929 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 N LIG 1 3.669 0.247 0.962 0.00 0.00 -0.169 N ATOM 29 H LIG 1 3.274 0.293 0.035 0.00 0.00 +0.178 HD ATOM 30 C LIG 1 5.038 0.333 1.156 0.00 0.00 +0.319 C ATOM 31 N LIG 1 5.722 0.354 -0.028 0.00 0.00 -0.295 N ATOM 32 H LIG 1 5.220 0.099 -0.862 0.00 0.00 +0.151 HD ATOM 33 O LIG 1 5.568 0.376 2.252 0.00 0.00 -0.251 OA BRANCH 31 34 ATOM 34 C LIG 1 7.177 0.302 -0.064 0.00 0.00 +0.074 C ATOM 35 C LIG 1 7.703 0.929 -1.366 0.00 0.00 +0.022 C ATOM 36 C LIG 1 9.079 0.406 -1.788 0.00 0.00 +0.002 C ATOM 37 C LIG 1 9.903 -0.059 -0.596 0.00 0.00 +0.000 C ATOM 38 C LIG 1 9.213 -1.194 0.163 0.00 0.00 +0.002 C ATOM 39 C LIG 1 7.684 -1.133 0.100 0.00 0.00 +0.022 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 4 25 TORSDOF 7