REMARK Name = BDB023790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.425 1.932 -0.079 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.968 1.107 0.869 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.077 0.493 0.316 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.800 -0.477 1.120 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.246 -0.615 2.380 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.703 -1.544 3.376 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.048 -1.046 4.655 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.751 -0.391 4.188 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.102 0.062 2.802 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.777 -1.101 0.723 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.222 0.975 -1.015 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.434 0.925 2.103 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.192 1.881 -1.219 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.202 0.651 -2.039 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.805 0.294 -3.333 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -3.503 0.236 -3.659 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.755 -0.014 -4.301 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -5.367 -0.346 -5.542 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -7.116 0.028 -4.007 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -7.530 0.373 -2.720 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -6.572 0.685 -1.738 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.966 0.388 -2.354 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -9.732 -0.518 -2.645 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -9.392 1.482 -1.651 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -8.841 2.324 -1.567 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -10.390 1.547 -1.491 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -8.018 -0.233 -5.001 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.530 -0.546 -5.785 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.192 2.690 0.079 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.054 0.663 -0.517 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.730 0.504 -1.144 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.049 1.823 0.242 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.988 2.221 0.932 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 3.060 -1.447 0.262 0.00 0.00 +0.123 A ATOM 35 N LIG 1 2.886 -2.455 -0.621 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 1.816 -2.420 -1.448 0.00 0.00 +0.134 A ATOM 37 C LIG 1 0.871 -1.413 -1.444 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 -0.461 -1.484 -2.540 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 1.030 -0.366 -0.536 0.00 0.00 +0.057 A ATOM 40 C LIG 1 2.128 -0.404 0.327 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 4.604 0.246 2.819 0.00 0.00 +0.029 C ATOM 42 C LIG 1 4.877 -0.228 1.390 0.00 0.00 +0.086 C ATOM 43 N LIG 1 4.144 -1.502 1.151 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.021 -2.672 0.982 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.101 -2.429 -0.101 0.00 0.00 +0.103 C ATOM 46 N LIG 1 6.753 -1.092 -0.065 0.00 0.00 -0.299 NA ATOM 47 C LIG 1 6.421 -0.387 1.186 0.00 0.00 +0.106 C BRANCH 46 48 ATOM 48 C LIG 1 8.184 -1.188 -0.351 0.00 0.00 +0.093 C BRANCH 48 49 ATOM 49 C LIG 1 8.898 0.138 -0.610 0.00 0.00 +0.128 C BRANCH 49 50 ATOM 50 C LIG 1 8.381 0.867 -1.829 0.00 0.00 +0.391 C ATOM 51 F LIG 1 8.422 0.086 -2.930 0.00 0.00 -0.171 F ATOM 52 F LIG 1 9.166 1.946 -2.079 0.00 0.00 -0.171 F ATOM 53 F LIG 1 7.124 1.325 -1.675 0.00 0.00 -0.171 F ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 10