REMARK Name = BDB005788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.756 -0.862 0.951 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.175 -0.639 -0.047 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.068 -1.697 -0.037 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.695 -2.426 1.090 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.423 -3.547 1.488 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.512 -3.869 0.700 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.871 -3.177 -0.408 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.159 -2.095 -0.816 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.415 -1.894 1.685 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 2.754 2.659 2.356 0.00 0.00 +0.039 C ATOM 11 C LIG 1 3.252 1.264 2.722 0.00 0.00 +0.133 C ATOM 12 O LIG 1 4.436 1.008 1.947 0.00 0.00 -0.370 OA ATOM 13 C LIG 1 4.329 -0.147 1.103 0.00 0.00 +0.139 C ATOM 14 C LIG 1 3.019 -0.132 0.262 0.00 0.00 +0.105 C ATOM 15 C LIG 1 3.012 -1.332 -0.703 0.00 0.00 +0.025 C ATOM 16 C LIG 1 4.262 -1.365 -1.582 0.00 0.00 +0.002 C ATOM 17 C LIG 1 5.542 -1.351 -0.756 0.00 0.00 +0.003 C ATOM 18 N LIG 1 1.816 -0.037 1.153 0.00 0.00 -0.293 N ATOM 19 C LIG 1 5.568 -0.171 0.206 0.00 0.00 +0.033 C ATOM 20 C LIG 1 2.150 0.193 2.576 0.00 0.00 +0.139 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 C LIG 1 -3.381 -5.028 1.022 0.00 0.00 +0.201 A ATOM 22 N LIG 1 -3.035 -5.931 1.955 0.00 0.00 -0.270 N ATOM 23 H LIG 1 -2.208 -6.008 2.518 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -4.014 -6.848 1.988 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -4.034 -7.835 2.706 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 -4.978 -6.493 1.083 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 -4.518 -5.290 0.462 0.00 0.00 -0.053 NA ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.605 -1.466 -2.046 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -3.831 -0.793 -2.120 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -4.221 -0.192 -3.313 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 -5.704 0.665 -3.416 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -3.378 -0.290 -4.409 0.00 0.00 +0.130 A ATOM 33 N LIG 1 -2.194 -0.946 -4.390 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 -1.851 -1.535 -3.218 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 2 35 ATOM 35 C LIG 1 -0.246 0.558 -0.870 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.358 1.539 -0.444 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.572 2.624 -1.520 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.802 3.904 -1.212 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.232 4.532 0.127 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.267 5.639 -0.082 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.767 3.489 1.122 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.069 2.147 0.943 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 5