REMARK Name = BDB033417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.730 -3.499 -1.738 0.00 0.00 +0.096 S ATOM 2 O LIG 1 0.139 -4.610 -2.457 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 2.133 -3.537 -1.365 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.173 -3.346 -0.209 0.00 0.00 +0.236 A ATOM 5 S LIG 1 -0.421 -4.779 0.687 0.00 0.00 -0.055 S ATOM 6 C LIG 1 -1.184 -3.857 1.910 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -1.207 -2.509 1.576 0.00 0.00 +0.135 A ATOM 8 N LIG 1 -0.618 -2.229 0.338 0.00 0.00 -0.216 NA BRANCH 7 9 ATOM 9 C LIG 1 -1.752 -1.492 2.501 0.00 0.00 +0.266 C ATOM 10 N LIG 1 -1.917 -0.180 2.062 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -2.238 0.860 3.040 0.00 0.00 +0.136 C ATOM 12 C LIG 1 -1.642 2.206 2.614 0.00 0.00 +0.179 C ATOM 13 O LIG 1 -2.090 2.659 1.328 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 -2.552 1.607 0.472 0.00 0.00 +0.179 C ATOM 15 C LIG 1 -1.811 0.281 0.676 0.00 0.00 +0.136 C ATOM 16 O LIG 1 -2.038 -1.808 3.657 0.00 0.00 -0.268 OA ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 N LIG 1 0.495 -2.147 -2.721 0.00 0.00 -0.212 N ATOM 18 H LIG 1 0.903 -2.313 -3.642 0.00 0.00 +0.174 HD BRANCH 17 26 ATOM 19 C LIG 1 1.089 3.417 -1.279 0.00 0.00 +0.044 C ATOM 20 C LIG 1 1.014 1.949 -1.612 0.00 0.00 -0.040 A ATOM 21 C LIG 1 1.986 1.001 -1.189 0.00 0.00 +0.022 A ATOM 22 C LIG 1 1.818 -0.352 -1.529 0.00 0.00 +0.071 A ATOM 23 N LIG 1 2.921 -1.022 -1.037 0.00 0.00 -0.358 N ATOM 24 H LIG 1 3.070 -2.023 -1.135 0.00 0.00 +0.165 HD ATOM 25 C LIG 1 3.748 -0.170 -0.362 0.00 0.00 +0.102 A ATOM 26 C LIG 1 0.702 -0.821 -2.239 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -0.199 0.140 -2.710 0.00 0.00 +0.027 A ATOM 28 C LIG 1 3.201 1.090 -0.437 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -0.056 1.488 -2.397 0.00 0.00 +0.006 A BRANCH 28 30 ATOM 30 C LIG 1 3.791 2.256 0.145 0.00 0.00 +0.101 C ATOM 31 N LIG 1 4.269 3.202 0.618 0.00 0.00 -0.191 NA ENDBRANCH 28 30 ENDBRANCH 17 26 ENDBRANCH 1 17 TORSDOF 5