REMARK Name = BDB062079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.555 1.488 0.653 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -2.219 1.745 1.564 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -1.722 1.746 -0.416 0.00 0.00 +0.307 C ATOM 4 N LIG 1 -0.442 2.177 -0.073 0.00 0.00 -0.282 N ATOM 5 C LIG 1 0.104 2.254 1.290 0.00 0.00 +0.128 C ATOM 6 C LIG 1 1.514 2.863 1.358 0.00 0.00 +0.127 C ATOM 7 N LIG 1 2.432 2.246 0.398 0.00 0.00 -0.294 N ATOM 8 C LIG 1 3.704 1.880 0.827 0.00 0.00 +0.249 C ATOM 9 O LIG 1 4.069 1.948 2.000 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.885 1.971 -0.939 0.00 0.00 +0.127 C ATOM 11 C LIG 1 0.480 2.550 -1.152 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -2.052 1.631 -1.593 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 4.672 1.334 -0.141 0.00 0.00 +0.072 A ATOM 14 C LIG 1 5.131 2.100 -1.210 0.00 0.00 +0.135 A ATOM 15 F LIG 1 4.681 3.350 -1.410 0.00 0.00 -0.205 F ATOM 16 C LIG 1 6.066 1.580 -2.098 0.00 0.00 +0.039 A ATOM 17 C LIG 1 6.580 0.297 -1.891 0.00 0.00 +0.007 A ATOM 18 C LIG 1 6.180 -0.465 -0.779 0.00 0.00 -0.041 A ATOM 19 C LIG 1 5.208 0.061 0.087 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 6.763 -1.842 -0.534 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 8.287 -1.859 -0.588 0.00 0.00 +0.074 A ATOM 22 C LIG 1 9.077 -1.313 0.546 0.00 0.00 +0.011 A ATOM 23 C LIG 1 10.461 -1.263 0.390 0.00 0.00 +0.050 A ATOM 24 C LIG 1 11.276 -0.747 1.404 0.00 0.00 +0.014 A ATOM 25 C LIG 1 10.701 -0.290 2.589 0.00 0.00 +0.001 A ATOM 26 C LIG 1 9.318 -0.348 2.756 0.00 0.00 +0.001 A ATOM 27 C LIG 1 11.060 -1.774 -0.852 0.00 0.00 +0.272 A ATOM 28 O LIG 1 12.270 -1.722 -1.046 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 10.190 -2.316 -1.766 0.00 0.00 -0.242 N ATOM 30 H LIG 1 10.588 -2.654 -2.636 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 8.504 -0.856 1.739 0.00 0.00 +0.010 A ATOM 32 N LIG 1 8.834 -2.337 -1.667 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 13 BRANCH 1 36 ATOM 33 C LIG 1 -6.605 0.282 0.684 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -5.894 0.246 -0.521 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -4.548 0.629 -0.553 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -3.901 1.061 0.608 0.00 0.00 +0.035 A ATOM 37 C LIG 1 -4.620 1.088 1.812 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -5.967 0.714 1.849 0.00 0.00 +0.015 A BRANCH 33 41 ATOM 39 N LIG 1 -8.397 -1.165 -0.045 0.00 0.00 -0.282 N ATOM 40 H LIG 1 -7.641 -1.694 -0.459 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 -8.046 -0.085 0.745 0.00 0.00 +0.248 C ATOM 42 O LIG 1 -8.777 0.562 1.487 0.00 0.00 -0.270 OA BRANCH 39 47 ATOM 43 C LIG 1 -13.565 -3.355 -1.188 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -12.219 -2.765 -0.893 0.00 0.00 -0.050 A ATOM 45 C LIG 1 -11.050 -3.394 -1.331 0.00 0.00 +0.005 A ATOM 46 C LIG 1 -9.799 -2.844 -1.034 0.00 0.00 +0.023 A ATOM 47 C LIG 1 -9.693 -1.668 -0.279 0.00 0.00 +0.034 A ATOM 48 C LIG 1 -10.860 -1.051 0.172 0.00 0.00 +0.023 A ATOM 49 C LIG 1 -12.113 -1.597 -0.129 0.00 0.00 +0.005 A ENDBRANCH 39 47 ENDBRANCH 33 41 ENDBRANCH 1 36 TORSDOF 6