REMARK Name = BDB007761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.179 -0.281 2.358 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.173 -0.091 1.148 0.00 0.00 +0.246 C ATOM 3 N LIG 1 -2.283 0.319 0.443 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -2.136 0.708 -0.480 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.072 -0.284 0.374 0.00 0.00 +0.058 A ATOM 6 C LIG 1 1.309 -0.076 0.986 0.00 0.00 +0.061 A ATOM 7 C LIG 1 2.487 -0.257 0.261 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.365 -0.651 -1.066 0.00 0.00 +0.156 A ATOM 9 N LIG 1 1.180 -0.876 -1.691 0.00 0.00 -0.259 NA ATOM 10 C LIG 1 0.061 -0.699 -0.950 0.00 0.00 +0.124 A BRANCH 7 11 ATOM 11 O LIG 1 3.635 -0.010 0.953 0.00 0.00 -0.487 OA BRANCH 11 12 ATOM 12 C LIG 1 4.897 -0.224 0.310 0.00 0.00 +0.176 C ATOM 13 C LIG 1 5.319 1.014 -0.479 0.00 0.00 +0.060 C ATOM 14 C LIG 1 6.690 0.809 -1.133 0.00 0.00 +0.088 C ATOM 15 N LIG 1 7.543 -0.134 -0.397 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 7.341 -0.038 1.048 0.00 0.00 +0.088 C ATOM 17 C LIG 1 5.930 -0.509 1.413 0.00 0.00 +0.060 C BRANCH 15 18 ATOM 18 C LIG 1 8.974 -0.028 -0.789 0.00 0.00 +0.198 C BRANCH 18 19 ATOM 19 C LIG 1 9.836 1.171 -0.340 0.00 0.00 +0.402 C ATOM 20 F LIG 1 11.093 1.055 -0.831 0.00 0.00 -0.169 F ATOM 21 F LIG 1 9.340 2.347 -0.782 0.00 0.00 -0.169 F ATOM 22 F LIG 1 9.937 1.241 1.006 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -3.538 0.704 1.085 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -4.271 -0.390 1.887 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -3.655 -0.577 3.171 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -2.682 -0.588 3.031 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.428 -1.770 1.198 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.330 -1.913 0.047 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.681 -1.383 0.246 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.911 -0.056 -0.438 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.426 0.094 -1.750 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -6.666 1.272 -2.458 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -7.374 2.309 -1.851 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.852 2.166 -0.546 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.667 -1.071 -2.329 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.629 0.983 0.159 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.718 -1.639 -1.258 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10