REMARK Name = BDB045100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.998 2.333 -0.454 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.287 1.226 -0.054 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -1.830 0.909 1.176 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.008 1.525 1.973 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.141 -0.275 1.431 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -0.675 -0.479 2.855 0.00 0.00 +0.051 C ATOM 7 C LIG 1 0.483 -1.467 2.945 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.150 -2.746 2.200 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -0.206 -2.457 0.759 0.00 0.00 +0.162 C ATOM 10 O LIG 1 0.014 -3.290 -0.118 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.892 -1.170 0.441 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -1.327 -0.941 -1.007 0.00 0.00 +0.087 C ATOM 13 C LIG 1 -2.068 0.366 -1.158 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -2.676 0.971 -2.241 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -3.214 2.161 -1.810 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -3.709 2.826 -2.389 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 -0.177 -0.861 -2.007 0.00 0.00 -0.034 A ATOM 18 C LIG 1 1.025 -0.195 -1.707 0.00 0.00 +0.019 A ATOM 19 C LIG 1 2.108 -0.232 -2.595 0.00 0.00 +0.016 A ATOM 20 C LIG 1 1.963 -0.856 -3.837 0.00 0.00 +0.015 A ATOM 21 C LIG 1 0.759 -1.477 -4.171 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -0.297 -1.493 -3.257 0.00 0.00 +0.004 A BRANCH 19 23 ATOM 23 S LIG 1 3.697 0.426 -2.120 0.00 0.00 -0.052 S BRANCH 23 24 ATOM 24 C LIG 1 4.054 -0.590 -0.753 0.00 0.00 +0.172 A ATOM 25 N LIG 1 3.572 -1.865 -0.633 0.00 0.00 -0.333 N ATOM 26 H LIG 1 2.954 -2.331 -1.281 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 4.039 -2.383 0.549 0.00 0.00 +0.067 A ATOM 28 C LIG 1 4.820 -1.361 1.086 0.00 0.00 +0.090 A ATOM 29 C LIG 1 5.465 -1.566 2.316 0.00 0.00 +0.030 A ATOM 30 C LIG 1 5.300 -2.798 2.964 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.506 -3.804 2.399 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.851 -3.618 1.173 0.00 0.00 +0.028 A ATOM 33 N LIG 1 4.819 -0.258 0.265 0.00 0.00 -0.222 NA ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 12 17 BRANCH 1 34 ATOM 34 C LIG 1 -3.453 3.458 0.323 0.00 0.00 +0.357 C ATOM 35 O LIG 1 -3.283 3.614 1.528 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.120 4.327 -0.490 0.00 0.00 -0.460 OA BRANCH 36 38 ATOM 37 C LIG 1 -5.380 6.324 -0.833 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -4.638 5.481 0.185 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 6