REMARK Name = BDB017856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.780 0.189 -0.328 0.00 0.00 -0.014 A ATOM 2 C LIG 1 1.893 1.203 -0.740 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.545 0.903 -0.836 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.566 1.774 -1.241 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.729 1.032 -1.140 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.469 -0.354 -0.759 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.436 2.924 -1.615 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.029 -0.356 -0.542 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.872 -1.365 -0.111 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.240 -1.084 0.001 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.830 -1.343 -1.890 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.524 -2.540 -1.622 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.817 -3.450 -2.645 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.411 -3.182 -3.950 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.763 -4.308 -5.202 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.721 -2.010 -4.243 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.428 -1.101 -3.222 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.294 0.450 -0.199 0.00 0.00 +0.101 C ATOM 19 C LIG 1 4.665 0.466 1.286 0.00 0.00 +0.048 C BRANCH 18 20 ATOM 20 O LIG 1 4.577 1.766 -0.706 0.00 0.00 -0.383 OA ATOM 21 H LIG 1 4.479 1.717 -1.676 0.00 0.00 +0.211 HD ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 C LIG 1 5.109 -0.612 -1.037 0.00 0.00 +0.123 C BRANCH 22 24 ATOM 23 C LIG 1 7.178 0.670 -1.449 0.00 0.00 +0.104 C ATOM 24 N LIG 1 6.583 -0.615 -1.107 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 7.236 -1.218 0.049 0.00 0.00 +0.104 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 6 26 ATOM 26 O LIG 1 -2.210 -0.693 0.417 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.890 0.016 1.616 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -2.358 -0.820 2.795 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -3.844 -0.895 3.085 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -2.950 -0.100 3.993 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -1.538 -2.061 3.039 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -0.230 -1.692 3.463 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -0.338 -1.188 4.288 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -3.022 1.510 -1.595 0.00 0.00 +0.146 C BRANCH 34 35 ATOM 35 C LIG 1 -3.827 2.181 -0.509 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -4.932 1.530 0.065 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -5.683 2.157 1.062 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -5.330 3.437 1.495 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -6.255 4.203 2.726 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -4.231 4.095 0.940 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -3.484 3.469 -0.060 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 12