REMARK Name = BDB055515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.397 -0.385 -2.465 0.00 0.00 +0.181 C ATOM 2 N LIG 1 -0.119 -0.175 -3.185 0.00 0.00 -0.257 N ATOM 3 C LIG 1 -0.155 0.224 -4.534 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.802 0.708 -5.147 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.426 -0.094 -5.340 0.00 0.00 +0.178 C ATOM 6 N LIG 1 -2.674 -0.177 -4.570 0.00 0.00 -0.306 NA ATOM 7 H LIG 1 -3.404 -0.570 -5.163 0.00 0.00 +0.122 HD ATOM 8 C LIG 1 -2.475 -0.991 -3.379 0.00 0.00 +0.113 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.116 -0.209 -2.437 0.00 0.00 +0.037 A ATOM 10 C LIG 1 2.349 -0.403 -3.075 0.00 0.00 +0.027 A ATOM 11 C LIG 1 3.547 -0.471 -2.350 0.00 0.00 +0.047 A ATOM 12 C LIG 1 3.551 -0.354 -0.964 0.00 0.00 +0.121 A ATOM 13 C LIG 1 2.340 -0.167 -0.308 0.00 0.00 +0.047 A ATOM 14 C LIG 1 1.141 -0.100 -1.037 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 O LIG 1 4.784 -0.432 -0.380 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 4.831 -0.379 1.044 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 C LIG 1 6.287 -0.477 1.488 0.00 0.00 +0.270 C BRANCH 17 18 ATOM 18 O LIG 1 6.327 -0.460 2.923 0.00 0.00 -0.486 OA BRANCH 18 19 ATOM 19 C LIG 1 7.619 -0.352 3.372 0.00 0.00 +0.157 A ATOM 20 C LIG 1 8.163 0.912 3.644 0.00 0.00 +0.087 A ATOM 21 CL LIG 1 7.256 2.359 3.388 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 9.462 1.027 4.137 0.00 0.00 +0.062 A ATOM 23 C LIG 1 10.203 -0.124 4.377 0.00 0.00 +0.126 A ATOM 24 F LIG 1 11.448 -0.015 4.857 0.00 0.00 -0.205 F ATOM 25 C LIG 1 9.672 -1.387 4.143 0.00 0.00 +0.062 A ATOM 26 C LIG 1 8.373 -1.502 3.648 0.00 0.00 +0.087 A ATOM 27 CL LIG 1 7.728 -3.086 3.409 0.00 0.00 -0.080 Cl ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 2 9 BRANCH 1 29 ATOM 28 N LIG 1 -2.907 0.816 -0.805 0.00 0.00 -0.293 N ATOM 29 C LIG 1 -1.924 0.927 -1.815 0.00 0.00 +0.238 C ATOM 30 O LIG 1 -1.500 2.027 -2.183 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.370 2.061 -0.207 0.00 0.00 +0.077 C ATOM 32 C LIG 1 -4.836 2.407 -0.110 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -3.961 3.168 -1.050 0.00 0.00 +0.024 C ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -2.980 -0.396 0.030 0.00 0.00 +0.143 C BRANCH 34 39 ATOM 35 C LIG 1 -7.754 -1.548 1.510 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -6.362 -1.033 1.768 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -5.394 -0.938 0.740 0.00 0.00 -0.043 A ATOM 38 C LIG 1 -5.723 -1.367 -0.669 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -4.091 -0.473 1.056 0.00 0.00 -0.027 A ATOM 40 C LIG 1 -3.802 -0.069 2.373 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -4.768 -0.136 3.369 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.037 -0.619 3.069 0.00 0.00 +0.003 A ENDBRANCH 34 39 ENDBRANCH 28 34 ENDBRANCH 1 29 TORSDOF 10