REMARK Name = BDB056563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.007 0.593 -1.027 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.684 -0.566 -0.259 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.177 -0.191 -0.276 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -2.990 -0.841 0.814 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -4.005 -1.601 0.244 0.00 0.00 +0.131 A ATOM 6 N LIG 1 -4.911 -2.315 0.907 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -4.777 -2.261 2.251 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -3.800 -1.532 2.931 0.00 0.00 +0.040 A ATOM 9 CL LIG 1 -5.936 -3.182 3.117 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -3.950 -1.503 -1.131 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -4.602 -1.968 -1.743 0.00 0.00 +0.156 HD ATOM 12 C LIG 1 -2.877 -0.795 2.190 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -2.916 -0.684 -1.546 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -2.648 -0.410 -2.705 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.111 1.348 -0.205 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.001 1.698 -1.113 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.354 1.733 -2.074 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.313 -1.974 -0.693 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.081 -2.954 0.287 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.203 -2.621 1.582 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.278 -4.258 -0.058 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.570 -5.438 1.160 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.404 -4.612 -1.398 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.169 -3.658 -2.387 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.187 -2.351 -2.039 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.301 0.128 -0.443 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.135 -0.690 -1.023 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.270 1.039 -0.272 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.320 2.048 0.424 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.407 -0.981 -0.137 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.589 0.137 0.133 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.070 1.166 0.944 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.361 1.099 1.476 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.183 0.004 1.191 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.699 -1.041 0.391 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.566 -0.112 1.729 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.145 -1.190 1.778 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.189 1.036 2.133 0.00 0.00 -0.325 N ATOM 39 H LIG 1 7.865 1.954 1.868 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 9.166 0.944 2.382 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.541 -3.180 -1.052 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.834 -1.950 -0.931 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.425 2.081 -0.550 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -3.517 3.597 -0.204 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -3.362 3.830 1.309 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.470 4.436 -0.953 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -4.917 4.090 -0.627 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 7