REMARK Name = BDB039339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.843 -1.377 0.342 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -3.054 -2.572 0.942 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -1.975 -3.260 1.558 0.00 0.00 +0.066 A ATOM 4 N LIG 1 -0.719 -2.675 1.526 0.00 0.00 -0.299 N ATOM 5 C LIG 1 0.118 -3.537 2.196 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -0.508 -4.611 2.628 0.00 0.00 -0.243 NA ATOM 7 C LIG 1 -0.462 -1.443 0.907 0.00 0.00 +0.055 A ATOM 8 C LIG 1 -1.812 -4.446 2.236 0.00 0.00 +0.138 A ATOM 9 C LIG 1 -1.492 -0.796 0.322 0.00 0.00 +0.031 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.882 -0.848 0.862 0.00 0.00 -0.001 A ATOM 11 C LIG 1 1.819 -1.312 -0.078 0.00 0.00 +0.016 A ATOM 12 C LIG 1 3.075 -0.730 -0.097 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.242 -1.005 -0.984 0.00 0.00 +0.144 C ATOM 14 N LIG 1 5.268 -0.122 -0.447 0.00 0.00 -0.282 N ATOM 15 C LIG 1 4.770 0.715 0.536 0.00 0.00 +0.248 C ATOM 16 O LIG 1 5.316 1.653 1.080 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 3.389 0.293 0.795 0.00 0.00 +0.042 A ATOM 18 C LIG 1 2.490 0.778 1.725 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.221 0.195 1.755 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 6.550 0.040 -1.125 0.00 0.00 +0.163 C ATOM 21 C LIG 1 6.538 1.309 -1.979 0.00 0.00 +0.240 C ATOM 22 O LIG 1 5.734 1.474 -2.897 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 7.437 2.291 -1.653 0.00 0.00 -0.255 N ATOM 24 H LIG 1 7.404 3.125 -2.222 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 8.263 2.362 -0.561 0.00 0.00 +0.219 C ATOM 26 O LIG 1 8.965 3.354 -0.376 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 8.247 1.202 0.401 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.788 -0.093 -0.243 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 7 10 BRANCH 1 29 ATOM 29 C LIG 1 -3.917 -0.548 -0.339 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 -5.279 -1.019 -0.077 0.00 0.00 -0.306 NA ATOM 31 H LIG 1 -5.472 -0.874 0.913 0.00 0.00 +0.123 HD BRANCH 30 33 ATOM 32 C LIG 1 -6.259 -0.674 -2.349 0.00 0.00 +0.029 C ATOM 33 C LIG 1 -6.334 -0.345 -0.852 0.00 0.00 +0.081 C BRANCH 33 34 ATOM 34 C LIG 1 -6.457 1.134 -0.515 0.00 0.00 -0.029 A ATOM 35 C LIG 1 -5.891 2.143 -1.312 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -6.012 3.486 -0.947 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -5.306 4.704 -1.938 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -6.692 3.848 0.212 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -7.255 2.860 1.017 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -7.135 1.515 0.657 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 6