REMARK Name = BDB002981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.702 -0.582 1.556 0.00 0.00 +0.234 C ATOM 2 C LIG 1 3.981 0.761 0.884 0.00 0.00 +0.221 C ATOM 3 O LIG 1 5.147 1.139 0.722 0.00 0.00 -0.287 OA ATOM 4 C LIG 1 2.832 1.644 0.485 0.00 0.00 +0.073 C ATOM 5 BR LIG 1 3.324 3.391 -0.033 0.00 0.00 -0.046 Br ATOM 6 C LIG 1 1.560 1.185 0.513 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.258 -0.195 0.909 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -0.023 -0.609 0.905 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -1.111 0.200 0.550 0.00 0.00 -0.346 N ATOM 10 C LIG 1 -0.842 1.526 0.156 0.00 0.00 +0.050 A ATOM 11 C LIG 1 0.411 2.032 0.130 0.00 0.00 +0.036 A ATOM 12 C LIG 1 2.310 -1.149 1.331 0.00 0.00 +0.216 C ATOM 13 O LIG 1 2.053 -2.337 1.542 0.00 0.00 -0.287 OA ATOM 14 C LIG 1 3.851 -0.357 3.069 0.00 0.00 +0.073 C ENDROOT BRANCH 10 15 ATOM 15 C LIG 1 -1.938 2.426 -0.242 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -2.655 3.138 0.725 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -3.686 3.999 0.340 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -4.008 4.169 -1.009 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -3.288 3.467 -1.976 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -2.255 2.603 -1.595 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 O LIG 1 -5.036 5.039 -1.245 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -5.375 5.281 -2.604 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 10 15 BRANCH 1 23 ATOM 23 O LIG 1 4.713 -1.545 1.206 0.00 0.00 -0.442 OA BRANCH 23 24 ATOM 24 C LIG 1 4.754 -1.872 -0.116 0.00 0.00 +0.309 C ATOM 25 O LIG 1 3.975 -1.438 -0.953 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 C LIG 1 5.850 -2.869 -0.397 0.00 0.00 +0.132 C BRANCH 26 27 ATOM 27 C LIG 1 7.200 -2.406 0.134 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 C LIG 1 7.629 -1.121 -0.529 0.00 0.00 +0.307 C ATOM 29 O LIG 1 7.475 -0.876 -1.717 0.00 0.00 -0.251 OA BRANCH 28 31 ATOM 30 C LIG 1 8.592 0.975 -0.150 0.00 0.00 +0.280 C ATOM 31 O LIG 1 8.229 -0.302 0.377 0.00 0.00 -0.468 OA ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 9 32 ATOM 32 C LIG 1 -2.468 -0.391 0.524 0.00 0.00 +0.124 C BRANCH 32 33 ATOM 33 C LIG 1 -2.729 -1.078 -0.818 0.00 0.00 +0.050 C BRANCH 33 34 ATOM 34 C LIG 1 -4.182 -1.518 -0.948 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 O LIG 1 -4.490 -2.427 0.106 0.00 0.00 -0.377 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.851 -2.870 0.103 0.00 0.00 +0.112 C ATOM 37 C LIG 1 -6.062 -3.965 -0.938 0.00 0.00 +0.037 C ATOM 38 C LIG 1 -6.146 -3.405 1.500 0.00 0.00 +0.037 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 9 32 TORSDOF 13