REMARK Name = BDB012572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.126 -0.740 -0.078 0.00 0.00 +0.065 A ATOM 2 C LIG 1 -1.731 -0.653 -0.038 0.00 0.00 +0.081 A ATOM 3 C LIG 1 -0.575 -1.245 0.570 0.00 0.00 +0.256 C ATOM 4 N LIG 1 0.551 -0.539 0.043 0.00 0.00 -0.237 N ATOM 5 C LIG 1 0.125 0.555 -0.893 0.00 0.00 +0.161 C ATOM 6 O LIG 1 -0.619 -2.157 1.379 0.00 0.00 -0.269 OA ATOM 7 C LIG 1 -1.336 0.351 -0.868 0.00 0.00 +0.058 A ATOM 8 N LIG 1 -2.422 0.913 -1.445 0.00 0.00 -0.349 N ATOM 9 C LIG 1 -2.443 2.017 -2.374 0.00 0.00 +0.148 C ATOM 10 C LIG 1 -3.533 0.244 -0.968 0.00 0.00 +0.109 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.905 -0.843 0.164 0.00 0.00 +0.150 A ATOM 12 N LIG 1 2.753 -0.120 -0.503 0.00 0.00 -0.148 NA ATOM 13 N LIG 1 4.050 -0.489 -0.333 0.00 0.00 -0.190 N ATOM 14 C LIG 1 4.534 -1.516 0.444 0.00 0.00 +0.181 A ATOM 15 N LIG 1 5.846 -1.551 0.357 0.00 0.00 -0.127 NA ATOM 16 N LIG 1 6.239 -0.528 -0.478 0.00 0.00 -0.126 NA ATOM 17 C LIG 1 3.602 -2.303 1.172 0.00 0.00 -0.001 A ATOM 18 C LIG 1 4.024 -3.447 2.057 0.00 0.00 +0.048 C ATOM 19 C LIG 1 5.154 0.104 -0.885 0.00 0.00 +0.221 A ATOM 20 C LIG 1 2.299 -1.981 1.049 0.00 0.00 +0.053 A BRANCH 19 21 ATOM 21 C LIG 1 5.038 1.291 -1.749 0.00 0.00 +0.410 C ATOM 22 F LIG 1 4.201 1.075 -2.804 0.00 0.00 -0.200 F ATOM 23 F LIG 1 6.233 1.647 -2.297 0.00 0.00 -0.200 F ENDBRANCH 19 21 ENDBRANCH 4 11 BRANCH 1 28 ATOM 24 C LIG 1 -7.147 -2.970 1.529 0.00 0.00 +0.129 C ATOM 25 N LIG 1 -5.730 -2.725 1.426 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -5.134 -3.539 1.425 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -5.278 -1.665 0.659 0.00 0.00 +0.304 C ATOM 28 N LIG 1 -3.901 -1.637 0.630 0.00 0.00 -0.267 N ATOM 29 H LIG 1 -3.408 -2.246 1.270 0.00 0.00 +0.156 HD ATOM 30 O LIG 1 -6.039 -0.877 0.110 0.00 0.00 -0.253 OA ENDBRANCH 1 28 BRANCH 5 31 ATOM 31 C LIG 1 0.536 1.946 -0.433 0.00 0.00 -0.021 A ATOM 32 C LIG 1 0.229 2.425 0.853 0.00 0.00 +0.007 A ATOM 33 C LIG 1 0.618 3.709 1.245 0.00 0.00 +0.020 A ATOM 34 C LIG 1 1.314 4.524 0.357 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 1.794 6.103 0.842 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 1.625 4.069 -0.921 0.00 0.00 +0.020 A ATOM 37 C LIG 1 1.238 2.786 -1.315 0.00 0.00 +0.007 A ENDBRANCH 5 31 TORSDOF 4