REMARK Name = BDB026781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.550 -1.230 0.078 0.00 0.00 -0.277 N ATOM 2 C LIG 1 -0.109 0.079 0.276 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.505 -0.115 0.939 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.329 -0.939 0.105 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.753 -2.224 -0.129 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.206 -2.385 -0.074 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.312 -3.501 -0.138 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.143 0.901 -1.014 0.00 0.00 -0.024 A ATOM 9 C LIG 1 0.231 2.257 -0.972 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.228 3.041 -2.128 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.154 2.480 -3.342 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.145 3.438 -4.770 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.535 1.143 -3.407 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.530 0.358 -2.250 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.214 1.185 1.273 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -1.871 1.883 2.443 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -2.492 3.094 2.750 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -2.055 3.934 4.187 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.458 3.629 1.902 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.806 2.948 0.738 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.188 1.734 0.425 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 2.013 -1.364 0.270 0.00 0.00 +0.167 C BRANCH 22 26 ATOM 23 C LIG 1 3.969 1.074 -3.431 0.00 0.00 +0.111 C ATOM 24 C LIG 1 3.600 0.825 -2.029 0.00 0.00 +0.214 A ATOM 25 O LIG 1 2.989 -0.365 -1.746 0.00 0.00 -0.423 OA ATOM 26 C LIG 1 2.760 -0.246 -0.397 0.00 0.00 +0.238 A ATOM 27 N LIG 1 3.202 0.898 0.089 0.00 0.00 -0.110 NA ATOM 28 N LIG 1 3.755 1.588 -0.968 0.00 0.00 -0.113 NA ENDBRANCH 22 26 BRANCH 22 29 ATOM 29 C LIG 1 2.271 -1.652 1.742 0.00 0.00 +0.019 C ATOM 30 C LIG 1 2.378 -0.584 2.807 0.00 0.00 +0.006 C ATOM 31 C LIG 1 3.598 -1.374 2.410 0.00 0.00 +0.006 C ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -2.380 -3.212 0.858 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 C LIG 1 -2.511 -4.576 0.245 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -2.692 -4.840 -0.931 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.467 -5.554 1.170 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -2.555 -6.380 0.649 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8