REMARK Name = BDB045108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.816 -0.634 -1.158 0.00 0.00 +0.166 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.214 0.129 0.040 0.00 0.00 +0.235 C ATOM 3 N LIG 1 -0.223 1.432 -0.134 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -0.342 2.116 -1.432 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -1.291 3.322 -1.408 0.00 0.00 +0.126 C ATOM 6 N LIG 1 -1.001 4.230 -0.304 0.00 0.00 -0.301 N ATOM 7 C LIG 1 -1.244 5.579 -0.426 0.00 0.00 +0.328 C ATOM 8 O LIG 1 -1.681 6.133 -1.426 0.00 0.00 -0.279 OA ATOM 9 C LIG 1 -0.556 3.650 0.959 0.00 0.00 +0.126 C ATOM 10 C LIG 1 -0.781 2.135 1.030 0.00 0.00 +0.127 C ATOM 11 O LIG 1 0.134 -0.435 1.138 0.00 0.00 -0.274 OA ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 N LIG 1 0.615 -2.086 -0.905 0.00 0.00 -0.178 NA ATOM 13 H LIG 1 0.701 -2.341 0.086 0.00 0.00 +0.149 HD BRANCH 12 14 ATOM 14 S LIG 1 -0.667 -2.858 -1.666 0.00 0.00 +0.059 S ATOM 15 O LIG 1 -0.452 -2.714 -3.090 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -0.818 -4.151 -1.040 0.00 0.00 -0.153 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.077 -1.871 -1.230 0.00 0.00 +0.106 A ATOM 18 C LIG 1 -2.508 -1.845 0.100 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -3.568 -1.008 0.476 0.00 0.00 -0.016 A ATOM 20 C LIG 1 -4.216 -0.219 -0.504 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -5.273 0.622 -0.120 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -5.682 0.687 1.213 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.043 -0.087 2.177 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -3.792 -0.291 -1.841 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -3.993 -0.931 1.812 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -2.726 -1.114 -2.207 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 1 27 ATOM 27 C LIG 1 2.306 -0.311 -1.352 0.00 0.00 +0.065 C BRANCH 27 30 ATOM 28 C LIG 1 4.607 -2.292 0.964 0.00 0.00 +0.014 A ATOM 29 C LIG 1 3.773 -1.956 -0.108 0.00 0.00 +0.015 A ATOM 30 C LIG 1 3.214 -0.671 -0.197 0.00 0.00 -0.045 A ATOM 31 C LIG 1 3.507 0.269 0.801 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.342 -0.066 1.868 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.894 -1.344 1.950 0.00 0.00 +0.011 A BRANCH 28 36 ATOM 34 N LIG 1 4.606 -4.718 0.652 0.00 0.00 -0.285 NA ATOM 35 H LIG 1 3.660 -4.511 0.319 0.00 0.00 +0.188 HD ATOM 36 C LIG 1 5.211 -3.648 1.056 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.461 -3.808 1.576 0.00 0.00 -0.343 N ATOM 38 H LIG 1 6.811 -4.740 1.375 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 7.130 -3.086 1.335 0.00 0.00 +0.144 HD ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8