REMARK Name = BDB060960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.601 0.412 0.334 0.00 0.00 -0.330 N ATOM 2 C LIG 1 0.635 1.223 1.085 0.00 0.00 +0.106 C ATOM 3 C LIG 1 -0.645 0.422 1.310 0.00 0.00 +0.030 C ATOM 4 C LIG 1 -1.285 0.035 -0.032 0.00 0.00 -0.004 C ATOM 5 C LIG 1 -2.234 -1.198 0.082 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -3.355 -0.270 -0.335 0.00 0.00 -0.037 C ATOM 7 C LIG 1 -2.556 0.813 -0.380 0.00 0.00 -0.015 C ATOM 8 C LIG 1 -0.278 -0.027 -1.190 0.00 0.00 +0.030 C ATOM 9 C LIG 1 1.079 -0.510 -0.684 0.00 0.00 +0.106 C ENDROOT BRANCH 1 15 ATOM 10 CA LIG 1 7.999 0.420 0.473 0.00 0.00 +0.149 A ATOM 11 N LIG 1 7.088 1.358 0.821 0.00 0.00 -0.240 NA ATOM 12 C LIG 1 5.786 1.076 0.683 0.00 0.00 +0.073 A ATOM 13 C LIG 1 5.310 -0.154 0.188 0.00 0.00 +0.014 A ATOM 14 C LIG 1 3.905 -0.345 0.085 0.00 0.00 +0.033 A ATOM 15 C LIG 1 2.965 0.635 0.447 0.00 0.00 +0.030 A ATOM 16 C LIG 1 3.487 1.833 0.937 0.00 0.00 +0.025 A ATOM 17 C LIG 1 6.279 -1.125 -0.172 0.00 0.00 +0.066 A ATOM 18 C LIG 1 4.868 2.043 1.047 0.00 0.00 +0.030 A ATOM 19 C LIG 1 7.641 -0.823 -0.023 0.00 0.00 +0.048 A BRANCH 17 20 ATOM 20 C LIG 1 5.884 -2.476 -0.713 0.00 0.00 +0.418 C ATOM 21 F LIG 1 6.949 -3.267 -1.027 0.00 0.00 -0.166 F ATOM 22 F LIG 1 5.143 -2.392 -1.853 0.00 0.00 -0.166 F ATOM 23 F LIG 1 5.139 -3.199 0.168 0.00 0.00 -0.166 F ENDBRANCH 17 20 BRANCH 10 25 ATOM 24 O LIG 1 9.861 1.868 1.082 0.00 0.00 -0.243 OA ATOM 25 C LIG 1 9.433 0.810 0.657 0.00 0.00 +0.355 C BRANCH 25 26 ATOM 26 OXT LIG 1 10.290 -0.168 0.291 0.00 0.00 -0.476 OA ATOM 27 HXT LIG 1 11.169 0.230 0.467 0.00 0.00 +0.295 HD ENDBRANCH 25 26 ENDBRANCH 10 25 ENDBRANCH 1 15 BRANCH 6 28 ATOM 28 C LIG 1 -4.862 -0.499 -0.584 0.00 0.00 +0.048 A ATOM 29 C LIG 1 -5.549 -1.684 -0.486 0.00 0.00 +0.148 A ATOM 30 O LIG 1 -6.854 -1.460 -0.798 0.00 0.00 -0.358 OA ATOM 31 N LIG 1 -7.042 -0.123 -1.095 0.00 0.00 -0.077 NA ATOM 32 C LIG 1 -5.839 0.456 -0.965 0.00 0.00 +0.124 A BRANCH 32 33 ATOM 33 C LIG 1 -5.679 1.878 -1.211 0.00 0.00 +0.044 A ATOM 34 C LIG 1 -5.837 2.804 -0.171 0.00 0.00 +0.070 A ATOM 35 CL LIG 1 -6.200 2.349 1.454 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 -5.672 4.154 -0.459 0.00 0.00 +0.131 A ATOM 37 N LIG 1 -5.361 4.635 -1.685 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 -5.217 3.720 -2.672 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -5.360 2.350 -2.491 0.00 0.00 +0.070 A ATOM 40 CL LIG 1 -5.112 1.312 -3.847 0.00 0.00 -0.081 Cl ENDBRANCH 32 33 BRANCH 29 41 ATOM 41 C LIG 1 -4.981 -3.075 -0.106 0.00 0.00 +0.059 C ATOM 42 C LIG 1 -4.747 -3.397 1.347 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -5.876 -4.054 0.610 0.00 0.00 +0.012 C ENDBRANCH 29 41 ENDBRANCH 6 28 TORSDOF 7