REMARK Name = BDB061080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.943 1.342 2.768 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 1.781 0.621 2.228 0.00 0.00 +0.240 C ATOM 3 C LIG 1 1.546 -0.852 1.857 0.00 0.00 +0.217 C ATOM 4 C LIG 1 1.293 -0.970 0.346 0.00 0.00 +0.148 C ATOM 5 N LIG 1 -0.143 -0.691 0.334 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.602 -1.113 1.547 0.00 0.00 +0.186 C ATOM 7 C LIG 1 -0.689 0.038 -0.688 0.00 0.00 +0.189 C ATOM 8 N LIG 1 -0.021 0.630 -1.637 0.00 0.00 -0.226 NA ATOM 9 C LIG 1 1.346 0.576 -1.560 0.00 0.00 +0.120 C ATOM 10 C LIG 1 2.037 -0.149 -0.662 0.00 0.00 +0.003 C ATOM 11 C LIG 1 3.505 -0.281 -0.784 0.00 0.00 +0.004 A ATOM 12 C LIG 1 4.464 -0.013 0.203 0.00 0.00 +0.066 A ATOM 13 N LIG 1 5.801 -0.204 -0.024 0.00 0.00 -0.245 NA ATOM 14 C LIG 1 6.240 -0.639 -1.238 0.00 0.00 +0.144 A ATOM 15 C LIG 1 5.347 -0.931 -2.256 0.00 0.00 +0.033 A ATOM 16 C LIG 1 4.195 0.446 1.618 0.00 0.00 +0.160 C ATOM 17 C LIG 1 3.986 -0.753 -2.022 0.00 0.00 +0.012 A ATOM 18 N LIG 1 0.262 -1.343 2.500 0.00 0.00 -0.261 NA ATOM 19 N LIG 1 2.978 1.179 1.868 0.00 0.00 -0.308 N ATOM 20 H LIG 1 3.062 2.146 2.161 0.00 0.00 +0.149 HD ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 7.731 -0.852 -1.471 0.00 0.00 +0.434 C ATOM 22 F LIG 1 8.532 -0.202 -0.580 0.00 0.00 -0.164 F ATOM 23 F LIG 1 8.134 -0.428 -2.706 0.00 0.00 -0.164 F ATOM 24 F LIG 1 8.084 -2.168 -1.404 0.00 0.00 -0.164 F ENDBRANCH 14 21 BRANCH 7 25 ATOM 25 N LIG 1 -2.052 0.174 -0.705 0.00 0.00 -0.312 N ATOM 26 H LIG 1 -2.284 0.494 -1.645 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.652 1.154 0.205 0.00 0.00 +0.142 C BRANCH 27 28 ATOM 28 C LIG 1 -4.133 1.227 -0.034 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.997 0.180 0.277 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -4.721 -1.131 0.911 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -6.062 -1.819 0.654 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -7.079 -0.813 0.446 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -6.366 0.294 0.066 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -6.939 1.434 -0.459 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -6.094 2.490 -0.793 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.712 2.380 -0.581 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -3.935 3.421 -0.912 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 4