REMARK Name = BDB030644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.135 -0.517 0.026 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.335 0.887 0.078 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.220 1.720 -0.053 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.062 1.189 -0.237 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.251 -0.197 -0.293 0.00 0.00 +0.069 A ATOM 6 C LIG 1 0.144 -1.050 -0.161 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.646 1.374 0.235 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.898 2.387 1.281 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.871 3.848 0.771 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.655 4.059 -0.463 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.527 5.437 -0.931 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.210 3.107 -1.501 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.348 1.640 -1.042 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 2.546 -0.749 -0.478 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.762 -2.084 -0.530 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 4.058 -2.300 -0.707 0.00 0.00 -0.122 NA ATOM 17 C LIG 1 4.692 -1.089 -0.773 0.00 0.00 +0.189 A ATOM 18 C LIG 1 3.746 -0.092 -0.629 0.00 0.00 +0.151 A BRANCH 17 19 ATOM 19 C LIG 1 6.127 -0.950 -0.962 0.00 0.00 +0.361 C ATOM 20 O LIG 1 6.896 -1.897 -1.070 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 O LIG 1 6.513 0.362 -0.996 0.00 0.00 -0.460 OA BRANCH 21 22 ATOM 22 C LIG 1 7.914 0.621 -1.184 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 C LIG 1 8.520 1.197 0.103 0.00 0.00 +0.020 C ATOM 24 C LIG 1 8.467 0.191 1.254 0.00 0.00 +0.010 C ATOM 25 C LIG 1 9.960 1.643 -0.142 0.00 0.00 +0.010 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 27 ATOM 26 C LIG 1 -2.413 -2.672 0.221 0.00 0.00 +0.250 C ATOM 27 N LIG 1 -2.295 -1.303 0.204 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -3.122 -0.729 0.357 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 -1.518 -3.496 0.083 0.00 0.00 -0.270 OA BRANCH 26 34 ATOM 30 C LIG 1 -7.436 -2.999 -0.586 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -6.176 -3.337 0.162 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -4.923 -2.807 -0.196 0.00 0.00 +0.059 A ATOM 33 CL LIG 1 -4.815 -1.748 -1.566 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -3.775 -3.177 0.524 0.00 0.00 +0.057 A ATOM 35 C LIG 1 -3.868 -4.096 1.584 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -5.105 -4.597 1.981 0.00 0.00 +0.061 A ATOM 37 C LIG 1 -6.237 -4.237 1.236 0.00 0.00 +0.148 A ATOM 38 F LIG 1 -7.422 -4.769 1.581 0.00 0.00 -0.203 F BRANCH 36 39 ATOM 39 N LIG 1 -5.177 -5.600 2.958 0.00 0.00 -0.356 N ATOM 40 H LIG 1 -4.448 -5.572 3.663 0.00 0.00 +0.142 HD ATOM 41 H LIG 1 -6.110 -5.721 3.346 0.00 0.00 +0.142 HD ENDBRANCH 36 39 ENDBRANCH 26 34 ENDBRANCH 1 27 TORSDOF 9