REMARK Name = BDB037670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.778 -2.401 -0.671 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.409 -1.237 -0.213 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.773 -0.017 -0.077 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.763 0.917 0.335 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.950 0.295 0.430 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.682 0.155 -0.384 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.360 -1.200 -0.053 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.710 -1.008 0.166 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.631 -2.370 -0.764 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.279 -3.262 -1.324 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.566 2.354 0.638 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.669 3.200 0.682 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.038 2.905 0.377 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.758 4.210 0.150 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -3.742 5.312 0.312 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.651 3.198 -0.959 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.499 4.638 0.945 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.439 2.812 0.833 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.438 4.914 2.396 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.416 5.155 3.533 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.813 -1.935 0.384 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.399 -1.845 1.806 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.847 -2.318 1.839 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.048 -3.323 0.851 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -6.006 -2.799 -0.477 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.909 -1.756 -0.667 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.785 -1.251 -0.380 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.054 -1.857 -1.152 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.732 -0.621 0.384 0.00 0.00 +0.248 C ATOM 30 O LIG 1 3.447 0.051 1.369 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.156 -0.771 -0.017 0.00 0.00 +0.074 A ATOM 32 C LIG 1 5.547 -1.308 -1.247 0.00 0.00 +0.136 A ATOM 33 F LIG 1 4.640 -1.735 -2.137 0.00 0.00 -0.205 F ATOM 34 C LIG 1 6.896 -1.410 -1.590 0.00 0.00 +0.041 A ATOM 35 C LIG 1 7.878 -0.967 -0.704 0.00 0.00 +0.030 A ATOM 36 C LIG 1 7.495 -0.421 0.523 0.00 0.00 +0.089 A ATOM 37 C LIG 1 6.144 -0.329 0.877 0.00 0.00 +0.042 A BRANCH 36 38 ATOM 38 S LIG 1 8.730 0.136 1.676 0.00 0.00 -0.006 S ATOM 39 O LIG 1 10.027 -0.107 1.073 0.00 0.00 -0.170 OA ATOM 40 O LIG 1 8.387 -0.432 2.964 0.00 0.00 -0.170 OA ATOM 41 C LIG 1 8.489 1.892 1.744 0.00 0.00 +0.200 C ENDBRANCH 36 38 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 0.919 0.561 -1.834 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.793 2.002 -2.268 0.00 0.00 +0.004 C ATOM 44 C LIG 1 2.145 1.353 -2.221 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -1.411 -4.758 -0.254 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.439 -3.581 -1.218 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8