REMARK Name = BDB041022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.625 0.012 -0.625 0.00 0.00 +0.083 C ATOM 2 C LIG 1 0.473 -0.943 -0.086 0.00 0.00 +0.171 C ATOM 3 C LIG 1 0.115 -2.431 -0.334 0.00 0.00 +0.240 C ATOM 4 O LIG 1 0.961 -3.265 -0.667 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.179 -2.826 -0.089 0.00 0.00 -0.268 N ATOM 6 H LIG 1 -1.388 -3.813 -0.193 0.00 0.00 +0.156 HD ATOM 7 C LIG 1 -2.185 -1.884 -0.085 0.00 0.00 +0.133 A ATOM 8 N LIG 1 -3.548 -2.086 0.078 0.00 0.00 -0.218 N ATOM 9 N LIG 1 -4.232 -0.969 -0.290 0.00 0.00 -0.170 NA ATOM 10 C LIG 1 -3.302 -0.035 -0.526 0.00 0.00 +0.066 A ATOM 11 C LIG 1 -3.729 1.328 -0.933 0.00 0.00 +0.068 C ATOM 12 C LIG 1 -1.992 -0.553 -0.377 0.00 0.00 +0.025 A ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 -0.511 3.996 1.108 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -0.273 3.802 -0.251 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -0.311 2.513 -0.796 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -0.594 1.394 0.005 0.00 0.00 -0.037 A ATOM 17 C LIG 1 -0.819 1.603 1.375 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -0.784 2.891 1.915 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 -0.134 6.340 1.005 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -0.510 5.197 1.763 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 1 16 BRANCH 8 21 ATOM 21 C LIG 1 -4.253 -3.231 0.547 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -5.635 -3.322 0.317 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -6.355 -4.434 0.760 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.705 -5.455 1.449 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.339 -5.360 1.708 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.613 -4.250 1.265 0.00 0.00 +0.028 A ENDBRANCH 8 21 BRANCH 2 27 ATOM 27 N LIG 1 1.784 -0.714 -0.712 0.00 0.00 -0.299 N ATOM 28 H LIG 1 2.133 -1.482 -1.278 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.723 0.105 -0.123 0.00 0.00 +0.245 C ATOM 30 O LIG 1 2.504 0.758 0.890 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.072 0.131 -0.757 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.168 0.524 0.024 0.00 0.00 +0.016 A ATOM 33 C LIG 1 6.458 0.562 -0.521 0.00 0.00 -0.050 A ATOM 34 C LIG 1 7.620 1.011 0.315 0.00 0.00 +0.044 C ATOM 35 C LIG 1 6.637 0.232 -1.869 0.00 0.00 +0.003 A ATOM 36 C LIG 1 5.548 -0.147 -2.656 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.267 -0.197 -2.105 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 5