REMARK Name = BDB052127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.896 -0.543 -1.649 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.200 -1.320 -2.567 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.191 -1.103 -2.999 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.072 -1.032 -4.522 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -0.982 -2.093 -4.820 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.955 -1.917 -3.670 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -3.006 -0.067 -1.935 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.954 0.032 -2.376 0.00 0.00 +0.100 A ATOM 9 S LIG 1 0.825 1.665 -2.899 0.00 0.00 -0.070 S ATOM 10 C LIG 1 1.963 2.151 -1.693 0.00 0.00 +0.040 A ATOM 11 C LIG 1 2.340 1.036 -0.941 0.00 0.00 +0.086 A ATOM 12 C LIG 1 3.202 1.213 0.174 0.00 0.00 +0.010 A ATOM 13 C LIG 1 3.695 2.502 0.455 0.00 0.00 +0.011 A ATOM 14 C LIG 1 3.346 3.589 -0.344 0.00 0.00 +0.002 A ATOM 15 C LIG 1 2.468 3.435 -1.423 0.00 0.00 +0.017 A ATOM 16 N LIG 1 1.797 -0.165 -1.383 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 3.501 0.066 1.031 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.355 -0.963 0.635 0.00 0.00 +0.119 A ATOM 19 N LIG 1 4.657 -2.057 1.385 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 4.055 -2.142 2.588 0.00 0.00 +0.111 A ATOM 21 C LIG 1 3.181 -1.187 3.079 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.904 -0.072 2.287 0.00 0.00 +0.011 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.365 -0.416 -0.198 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -1.924 -1.588 0.647 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -1.297 -2.936 0.214 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.290 -4.009 1.310 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -2.456 -3.856 2.268 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.453 -2.494 2.952 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.740 -1.394 2.155 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -1.169 1.776 1.009 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -1.879 0.885 0.239 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.763 1.171 -0.186 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -0.106 1.480 1.553 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -1.844 3.165 1.160 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -2.000 3.861 -0.203 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 0.113 4.594 1.710 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -1.147 4.001 2.180 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -0.921 3.388 2.973 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7