REMARK Name = BDB007223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.858 -1.089 0.827 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -6.637 -1.161 -0.335 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -5.985 -1.185 -1.573 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -4.579 -1.171 -1.654 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -3.898 -1.125 -2.988 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -2.465 -1.618 -3.024 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -1.735 -1.623 -1.834 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -2.300 -1.108 -0.562 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -2.016 -1.983 -4.116 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.813 -1.140 -0.490 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.464 -1.108 0.751 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.736 0.274 -0.210 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -1.970 1.398 -1.020 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.413 2.639 -0.696 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.614 2.768 0.438 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.085 4.292 0.824 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.373 1.668 1.257 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.935 0.429 0.937 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 -0.310 -1.854 -1.848 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.488 -1.385 -2.901 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.884 -1.455 -2.837 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.521 -2.014 -1.723 0.00 0.00 -0.030 A ATOM 23 C LIG 1 1.726 -2.554 -0.704 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.332 -2.467 -0.763 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 4.047 -2.000 -1.619 0.00 0.00 +0.084 C ATOM 26 C LIG 1 4.537 -3.430 -1.903 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 4.507 -1.467 -0.310 0.00 0.00 -0.296 NA ATOM 28 C LIG 1 4.040 -0.089 -0.039 0.00 0.00 +0.086 C ATOM 29 C LIG 1 4.782 0.987 -0.840 0.00 0.00 +0.034 C ATOM 30 C LIG 1 6.299 0.967 -0.561 0.00 0.00 +0.059 C ATOM 31 C LIG 1 6.744 -0.479 -0.905 0.00 0.00 +0.034 C ATOM 32 C LIG 1 5.964 -1.522 -0.097 0.00 0.00 +0.086 C BRANCH 30 33 ATOM 33 N LIG 1 6.678 1.405 0.816 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 8.114 1.210 1.073 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 35 C LIG 1 6.307 2.791 1.209 0.00 0.00 +0.050 C ATOM 36 C LIG 1 4.946 2.839 1.917 0.00 0.00 +0.024 C ATOM 37 C LIG 1 6.418 3.864 0.121 0.00 0.00 +0.024 C ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 38 ATOM 38 O LIG 1 -7.994 -1.232 -0.166 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -8.806 -1.183 -1.330 0.00 0.00 +0.277 C ENDBRANCH 2 38 BRANCH 1 40 ATOM 40 O LIG 1 -6.386 -1.064 2.093 0.00 0.00 -0.485 OA BRANCH 40 41 ATOM 41 C LIG 1 -7.087 0.154 2.401 0.00 0.00 +0.170 C ATOM 42 C LIG 1 -6.101 1.299 2.653 0.00 0.00 +0.052 C BRANCH 41 44 ATOM 43 C LIG 1 -7.202 -0.533 4.878 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -7.971 -0.119 3.631 0.00 0.00 +0.041 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10