REMARK Name = BDB064156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.890 -0.864 -1.569 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.297 -1.295 -1.638 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.210 -0.489 -0.941 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.704 0.533 -1.425 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.612 -1.432 -3.069 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.457 -0.790 -3.856 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.693 0.003 -2.811 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.059 -0.245 -0.216 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.580 -0.816 -0.872 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.314 -0.160 -0.323 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.991 0.485 0.471 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.776 0.335 0.908 0.00 0.00 +0.100 C ATOM 13 C LIG 1 1.648 -0.550 2.153 0.00 0.00 +0.033 C BRANCH 12 18 ATOM 14 C LIG 1 5.846 1.183 -0.385 0.00 0.00 +0.026 A ATOM 15 C LIG 1 4.838 2.148 -0.457 0.00 0.00 +0.132 A ATOM 16 F LIG 1 5.101 3.377 -0.927 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.539 1.870 -0.032 0.00 0.00 +0.044 A ATOM 18 C LIG 1 3.210 0.608 0.490 0.00 0.00 -0.025 A ATOM 19 C LIG 1 4.217 -0.367 0.550 0.00 0.00 +0.006 A ATOM 20 C LIG 1 5.521 -0.081 0.126 0.00 0.00 +0.012 A BRANCH 14 23 ATOM 21 C LIG 1 8.547 1.299 1.378 0.00 0.00 +0.067 C ATOM 22 C LIG 1 8.392 1.508 -0.086 0.00 0.00 +0.053 A ATOM 23 C LIG 1 7.212 1.467 -0.816 0.00 0.00 +0.044 A ATOM 24 S LIG 1 7.546 1.783 -2.473 0.00 0.00 -0.075 S ATOM 25 C LIG 1 9.208 1.935 -2.094 0.00 0.00 +0.156 A ATOM 26 N LIG 1 9.533 1.772 -0.832 0.00 0.00 -0.252 NA ENDBRANCH 14 23 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -0.581 -1.793 -4.374 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -1.032 -2.209 -5.131 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.609 -1.027 0.461 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.793 -2.047 0.429 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -5.178 -2.457 1.869 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -6.043 -1.456 -0.253 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.388 -3.332 -0.319 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -3.930 0.167 1.247 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -4.234 0.973 0.707 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.364 0.382 2.483 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -2.818 -0.483 3.159 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.451 1.788 2.979 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -2.899 2.917 2.117 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -2.147 2.489 3.340 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -4.601 2.069 3.802 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -5.527 2.333 4.451 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10