REMARK Name = BDB053398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.053 -0.476 0.901 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.431 0.491 0.024 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.156 1.689 0.188 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.252 0.139 -1.222 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -2.503 -0.747 -1.059 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -3.250 -0.842 -2.416 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.329 -0.702 -3.631 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -0.996 -1.211 -3.336 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -0.433 -1.230 -4.187 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.321 -0.372 -2.336 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -3.487 -0.354 0.038 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -3.635 0.886 0.537 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -4.618 1.177 1.620 0.00 0.00 +0.251 A ATOM 14 O LIG 1 -4.728 2.328 2.034 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -5.350 0.087 2.084 0.00 0.00 -0.318 N ATOM 16 C LIG 1 -6.329 0.285 3.140 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -5.190 -1.181 1.559 0.00 0.00 +0.089 A ATOM 18 C LIG 1 -4.310 -1.423 0.580 0.00 0.00 +0.022 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 -0.310 -1.874 0.896 0.00 0.00 +0.077 C ATOM 20 C LIG 1 0.315 -2.871 -0.045 0.00 0.00 +0.024 C ATOM 21 C LIG 1 0.597 -2.966 1.418 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 0.771 0.005 2.097 0.00 0.00 +0.144 C BRANCH 22 25 ATOM 23 C LIG 1 4.303 0.093 0.573 0.00 0.00 -0.046 A ATOM 24 C LIG 1 2.909 0.070 0.715 0.00 0.00 +0.010 A ATOM 25 C LIG 1 2.288 0.000 1.977 0.00 0.00 -0.010 A ATOM 26 C LIG 1 3.112 -0.009 3.122 0.00 0.00 +0.064 A ATOM 27 CL LIG 1 2.396 -0.035 4.706 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 4.511 0.013 2.986 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 5.581 -0.011 4.348 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 5.099 0.061 1.719 0.00 0.00 +0.025 A BRANCH 23 31 ATOM 31 C LIG 1 4.923 0.187 -0.800 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 5.370 1.605 -1.173 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 4.229 2.616 -1.262 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 2.152 3.059 -2.271 0.00 0.00 +0.193 C ATOM 35 O LIG 1 3.254 2.161 -2.200 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 9