REMARK Name = BDB062112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.413 0.701 -0.062 0.00 0.00 +0.115 A ATOM 2 N LIG 1 -0.715 1.424 0.298 0.00 0.00 -0.324 N ATOM 3 C LIG 1 -1.760 0.524 0.442 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -1.189 -0.716 0.186 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -1.971 -1.879 0.249 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -3.330 -1.767 0.575 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -3.888 -0.507 0.823 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -3.118 0.662 0.762 0.00 0.00 +0.028 A ATOM 9 N LIG 1 0.136 -0.588 -0.110 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.161 -2.950 0.645 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -3.929 -4.030 1.470 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -2.896 -4.379 2.463 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -4.915 -4.950 1.288 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -5.817 -4.488 0.348 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -5.359 -3.291 -0.038 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -6.091 -2.514 -1.065 0.00 0.00 +0.070 C ENDBRANCH 6 10 BRANCH 2 17 ATOM 17 C LIG 1 -0.858 2.867 0.487 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -0.882 3.636 -0.843 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -1.132 5.126 -0.619 0.00 0.00 +0.033 C ATOM 20 C LIG 1 -0.147 5.728 0.383 0.00 0.00 +0.115 C ATOM 21 C LIG 1 -0.154 4.963 1.706 0.00 0.00 +0.033 C ATOM 22 C LIG 1 0.123 3.476 1.501 0.00 0.00 +0.027 C BRANCH 20 23 ATOM 23 O LIG 1 -0.506 7.078 0.646 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 -0.458 7.571 -0.192 0.00 0.00 +0.210 HD ENDBRANCH 20 23 ENDBRANCH 2 17 BRANCH 1 25 ATOM 25 C LIG 1 1.778 1.272 -0.335 0.00 0.00 +0.110 C BRANCH 25 30 ATOM 26 C LIG 1 4.939 -2.977 -0.239 0.00 0.00 +0.124 A ATOM 27 C LIG 1 4.994 -2.447 -1.523 0.00 0.00 +0.092 A ATOM 28 C LIG 1 4.226 -1.318 -1.834 0.00 0.00 +0.143 A ATOM 29 C LIG 1 3.400 -0.687 -0.901 0.00 0.00 +0.021 A ATOM 30 C LIG 1 2.640 0.504 -1.317 0.00 0.00 -0.023 A ATOM 31 C LIG 1 2.763 0.915 -2.589 0.00 0.00 +0.096 A ATOM 32 C LIG 1 3.609 0.246 -3.587 0.00 0.00 +0.337 A ATOM 33 O LIG 1 3.674 0.672 -4.734 0.00 0.00 -0.245 OA ATOM 34 C LIG 1 3.349 -1.239 0.383 0.00 0.00 +0.015 A ATOM 35 O LIG 1 4.332 -0.851 -3.160 0.00 0.00 -0.422 OA ATOM 36 C LIG 1 4.112 -2.369 0.708 0.00 0.00 +0.046 A BRANCH 26 38 ATOM 37 C LIG 1 6.449 -4.745 -0.727 0.00 0.00 +0.277 C ATOM 38 O LIG 1 5.626 -4.068 0.215 0.00 0.00 -0.495 OA ENDBRANCH 26 38 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 6