REMARK Name = BDB005877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.007 -1.426 0.492 0.00 0.00 +0.116 A ATOM 2 N LIG 1 -0.389 -0.184 0.534 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.340 0.780 0.232 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.472 0.035 -0.093 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.646 0.657 -0.511 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.592 2.034 -0.572 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.509 2.787 -0.247 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.367 2.181 0.175 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.247 -1.300 0.068 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.773 2.797 -1.008 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.710 4.135 -1.040 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.923 4.708 -0.788 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.903 4.569 -1.465 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.231 5.734 -1.622 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.704 3.476 -1.698 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.914 2.321 -1.381 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.291 3.077 0.556 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.035 3.314 1.898 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.064 4.196 2.216 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.493 4.480 3.852 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.737 4.829 1.183 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.445 4.642 -0.126 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.429 3.788 -0.404 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.351 -2.745 0.859 0.00 0.00 +0.083 C BRANCH 24 25 ATOM 25 C LIG 1 -0.304 -2.950 2.402 0.00 0.00 -0.005 C ATOM 26 C LIG 1 0.454 -4.228 2.775 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -1.659 -2.923 3.118 0.00 0.00 +0.008 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -0.936 -3.914 0.030 0.00 0.00 +0.171 C BRANCH 28 30 ATOM 29 C LIG 1 -2.752 -5.388 -0.277 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -2.136 -4.442 0.586 0.00 0.00 -0.382 OA ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 1.018 0.053 0.818 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.861 0.376 -0.430 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.050 -0.849 -1.338 0.00 0.00 +0.005 C ATOM 34 C LIG 1 2.931 -0.527 -2.545 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.290 0.042 -2.121 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.129 0.405 -3.344 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.107 1.261 -1.208 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.227 0.935 -0.004 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8