REMARK Name = BDB052136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.030 -0.239 -1.096 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.339 0.826 -1.646 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.191 0.732 -3.005 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.606 2.170 -3.328 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.026 2.731 -1.972 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.051 2.072 -1.006 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.264 -1.242 -1.775 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.381 -0.208 -3.025 0.00 0.00 +0.100 A ATOM 9 S LIG 1 1.663 -1.212 -4.387 0.00 0.00 -0.069 S ATOM 10 C LIG 1 3.039 -1.891 -3.606 0.00 0.00 +0.058 A ATOM 11 C LIG 1 3.205 -1.302 -2.351 0.00 0.00 +0.089 A ATOM 12 C LIG 1 4.272 -1.724 -1.524 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.091 -2.711 -2.070 0.00 0.00 +0.121 A ATOM 14 N LIG 1 4.940 -3.272 -3.292 0.00 0.00 -0.261 NA ATOM 15 C LIG 1 3.909 -2.873 -4.067 0.00 0.00 +0.128 A ATOM 16 N LIG 1 2.263 -0.321 -2.053 0.00 0.00 -0.241 NA BRANCH 12 17 ATOM 17 C LIG 1 4.479 -1.158 -0.185 0.00 0.00 -0.014 A ATOM 18 C LIG 1 5.747 -0.708 0.224 0.00 0.00 +0.008 A ATOM 19 C LIG 1 5.951 -0.184 1.504 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.889 -0.103 2.401 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.625 -0.542 2.020 0.00 0.00 +0.001 A ATOM 22 C LIG 1 3.424 -1.064 0.739 0.00 0.00 +0.008 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.416 -0.149 0.410 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -1.929 -1.498 0.988 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -0.810 -2.572 0.994 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.137 -2.710 2.355 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.129 -3.137 3.436 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.546 -2.622 3.187 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.539 -1.318 2.398 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -3.616 1.043 0.169 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.322 0.976 0.640 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.963 1.851 1.009 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -4.163 0.143 -0.457 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.327 2.358 0.578 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -5.544 2.604 -0.311 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -3.793 4.646 1.249 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -3.338 3.469 0.519 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -3.204 3.719 -0.463 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7