REMARK Name = BDB058523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.728 -0.681 1.043 0.00 0.00 +0.075 A ATOM 2 S LIG 1 0.764 -2.093 0.926 0.00 0.00 -0.083 S ATOM 3 C LIG 1 -0.664 -1.207 0.573 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.414 0.158 0.550 0.00 0.00 -0.002 A ATOM 5 C LIG 1 0.965 0.450 0.820 0.00 0.00 +0.029 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.905 -1.952 0.321 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -2.449 -2.797 1.297 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.642 -3.489 1.057 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.319 -3.346 -0.161 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -3.772 -2.504 -1.138 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -2.578 -1.815 -0.899 0.00 0.00 +0.009 A BRANCH 9 12 ATOM 12 C LIG 1 -5.557 -4.072 -0.396 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -6.597 -3.615 -1.180 0.00 0.00 +0.203 A ATOM 14 O LIG 1 -7.620 -4.508 -1.198 0.00 0.00 -0.470 OA ATOM 15 C LIG 1 -7.245 -5.551 -0.415 0.00 0.00 +0.195 A ATOM 16 C LIG 1 -5.992 -5.332 0.105 0.00 0.00 +0.049 A ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -1.448 1.154 0.288 0.00 0.00 -0.017 A ATOM 18 C LIG 1 -2.568 1.261 1.119 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -3.551 2.223 0.860 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -3.426 3.098 -0.228 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -2.299 2.988 -1.053 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -1.315 2.027 -0.796 0.00 0.00 +0.009 A BRANCH 20 23 ATOM 23 C LIG 1 -4.443 4.098 -0.513 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.221 4.720 0.444 0.00 0.00 +0.203 A ATOM 25 O LIG 1 -6.071 5.613 -0.127 0.00 0.00 -0.470 OA ATOM 26 C LIG 1 -5.840 5.575 -1.463 0.00 0.00 +0.195 A ATOM 27 C LIG 1 -4.849 4.667 -1.753 0.00 0.00 +0.049 A ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 28 O LIG 1 3.671 -1.872 1.722 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 3.147 -0.823 1.353 0.00 0.00 +0.251 C ATOM 30 N LIG 1 3.901 0.327 1.189 0.00 0.00 -0.311 N ATOM 31 H LIG 1 3.477 1.145 0.778 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 5.335 0.337 1.400 0.00 0.00 +0.108 C BRANCH 32 33 ATOM 33 C LIG 1 6.117 -0.229 0.203 0.00 0.00 +0.009 C ATOM 34 C LIG 1 7.593 -0.423 0.598 0.00 0.00 +0.020 C ATOM 35 C LIG 1 8.511 -0.321 -0.615 0.00 0.00 +0.081 C ATOM 36 N LIG 1 8.456 1.002 -1.237 0.00 0.00 -0.316 NA ATOM 37 H LIG 1 8.771 0.927 -2.204 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 7.141 1.639 -1.183 0.00 0.00 +0.081 C ATOM 39 C LIG 1 5.987 0.647 -1.058 0.00 0.00 +0.020 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 29 TORSDOF 7