REMARK Name = BDB041879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.611 0.582 0.266 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.517 0.887 -0.946 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.688 -0.134 -1.006 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.859 0.243 -1.111 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.326 -1.502 -0.995 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.091 -1.801 -0.394 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.437 -3.026 -0.244 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.560 -2.963 0.800 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.433 -1.661 1.047 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.316 -0.879 0.285 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.603 2.204 1.607 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.324 1.621 1.518 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.259 1.283 0.279 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.461 1.578 -0.886 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.715 2.187 -0.815 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.282 2.495 0.422 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.161 2.499 2.983 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.653 1.996 3.066 0.00 0.00 +0.244 C ATOM 19 N LIG 1 3.576 2.872 3.046 0.00 0.00 -0.296 N ATOM 20 C LIG 1 3.855 4.301 3.024 0.00 0.00 +0.132 C ATOM 21 O LIG 1 5.825 2.374 3.053 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 22 C LIG 1 3.623 -1.410 4.601 0.00 0.00 +0.035 C ATOM 23 C LIG 1 3.854 0.025 4.251 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.405 0.519 3.122 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.070 -0.268 2.016 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 4.335 -0.218 0.742 0.00 0.00 -0.297 NA ATOM 27 C LIG 1 3.228 -1.207 0.710 0.00 0.00 +0.097 C ATOM 28 C LIG 1 3.951 -1.942 -0.368 0.00 0.00 +0.043 C ATOM 29 C LIG 1 3.281 -2.230 -1.670 0.00 0.00 +0.171 C ATOM 30 O LIG 1 3.747 -3.614 -1.608 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 4.224 -3.402 -0.243 0.00 0.00 +0.171 C ATOM 32 C LIG 1 5.079 -0.963 -0.308 0.00 0.00 +0.097 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -1.473 -4.193 -1.052 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -1.037 -5.414 -0.518 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -1.044 -6.566 -1.308 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.463 -6.499 -2.636 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.865 -5.280 -3.181 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -1.864 -4.126 -2.395 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.051 2.246 -0.894 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -3.696 2.493 -0.146 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.267 2.970 -2.048 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -2.790 2.671 -3.138 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.141 4.137 -1.846 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -4.662 4.440 -0.636 0.00 0.00 -0.160 NA ATOM 45 N LIG 1 -5.405 5.561 -0.859 0.00 0.00 -0.178 N ATOM 46 C LIG 1 -5.370 5.959 -2.173 0.00 0.00 +0.118 A ATOM 47 C LIG 1 -4.561 5.067 -2.831 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -6.158 6.217 0.222 0.00 0.00 +0.506 C ATOM 49 F LIG 1 -7.331 5.580 0.476 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -6.471 7.504 -0.094 0.00 0.00 -0.149 F ATOM 51 F LIG 1 -5.460 6.261 1.388 0.00 0.00 -0.149 F ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 52 ATOM 52 C LIG 1 -4.423 -2.473 -1.109 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.051 -2.518 -2.498 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11