REMARK Name = BDB016041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.953 -2.231 -0.259 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -1.119 -1.336 0.305 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.035 -1.785 0.963 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.253 -3.149 1.029 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -0.675 -3.987 0.438 0.00 0.00 +0.125 A ATOM 6 N LIG 1 -1.782 -3.563 -0.202 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.312 0.204 -2.005 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -3.226 -0.328 -1.291 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -3.115 -1.704 -1.001 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.148 -2.542 -1.455 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -5.241 -2.029 -2.159 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.322 -0.663 -2.431 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 -3.039 4.918 -2.890 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -3.798 3.708 -2.691 0.00 0.00 -0.274 N ATOM 15 N LIG 1 -5.140 3.738 -2.783 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -5.495 2.472 -2.542 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -4.387 1.626 -2.297 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.300 2.469 -2.414 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 1.412 -3.707 1.690 0.00 0.00 +0.024 A ATOM 20 C LIG 1 2.720 -3.401 1.382 0.00 0.00 +0.116 A ATOM 21 N LIG 1 3.494 -4.153 2.217 0.00 0.00 -0.274 N ATOM 22 C LIG 1 4.934 -4.179 2.280 0.00 0.00 +0.172 C ATOM 23 N LIG 1 2.778 -4.936 3.045 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 1.512 -4.675 2.712 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 0.850 -0.836 1.524 0.00 0.00 -0.328 N ATOM 26 H LIG 1 1.174 -1.204 2.417 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 0.298 0.512 1.683 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 1.389 1.558 1.976 0.00 0.00 +0.025 C ATOM 29 C LIG 1 2.470 1.744 0.903 0.00 0.00 +0.081 C ATOM 30 C LIG 1 3.554 0.727 1.253 0.00 0.00 +0.021 C ATOM 31 C LIG 1 3.468 0.528 2.764 0.00 0.00 +0.002 C ATOM 32 C LIG 1 2.211 1.258 3.234 0.00 0.00 +0.007 C BRANCH 29 33 ATOM 33 N LIG 1 2.003 1.533 -0.471 0.00 0.00 -0.191 NA ATOM 34 H LIG 1 1.569 0.624 -0.668 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 1.267 2.794 -1.293 0.00 0.00 +0.027 S ATOM 36 O LIG 1 0.526 2.197 -2.381 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 0.624 3.659 -0.331 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 2.675 3.635 -1.984 0.00 0.00 +0.214 C ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 8