REMARK Name = BDB042036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.574 -1.785 0.306 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 -1.842 -2.375 0.790 0.00 0.00 +0.071 C ATOM 3 C LIG 1 -2.829 -1.207 1.105 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -3.067 -0.339 -0.084 0.00 0.00 -0.286 NA ATOM 5 C LIG 1 -2.365 -0.936 -1.251 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -2.820 -2.386 -1.518 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -2.513 -3.249 -0.289 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.837 -0.993 -0.920 0.00 0.00 +0.104 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.509 -2.758 0.146 0.00 0.00 +0.120 C BRANCH 9 16 ATOM 10 N LIG 1 5.496 0.655 0.866 0.00 0.00 -0.282 N ATOM 11 C LIG 1 5.614 -0.191 -0.222 0.00 0.00 +0.248 C ATOM 12 O LIG 1 6.563 -0.336 -0.966 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 4.361 -0.948 -0.310 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.560 -0.585 0.769 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.312 -1.157 0.935 0.00 0.00 +0.010 A ATOM 16 C LIG 1 1.868 -2.101 -0.013 0.00 0.00 -0.033 A ATOM 17 C LIG 1 2.707 -2.457 -1.096 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.968 -1.878 -1.252 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.267 0.420 1.612 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 10.353 1.378 -0.304 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.219 1.431 0.166 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.906 0.739 1.307 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.642 0.151 1.670 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 7.697 0.647 1.946 0.00 0.00 +0.240 C ATOM 25 O LIG 1 7.543 -0.132 2.888 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.554 1.504 1.402 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.024 2.630 0.485 0.00 0.00 +0.041 C ATOM 28 C LIG 1 8.119 2.230 -0.487 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 9 16 ENDBRANCH 1 9 BRANCH 4 29 ATOM 29 C LIG 1 -4.507 -0.041 -0.294 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.170 0.632 0.919 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -4.514 1.622 1.671 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.145 2.231 2.757 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.443 1.865 3.105 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.114 0.893 2.365 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.484 0.283 1.278 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -4.778 0.790 -1.553 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -5.730 0.354 -2.492 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.994 1.105 -3.640 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.315 2.300 -3.865 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.372 2.749 -2.943 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.107 2.001 -1.795 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 4 29 TORSDOF 6