REMARK Name = BDB021568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.115 1.251 0.597 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.641 0.329 -0.076 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.495 -0.467 -0.836 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.082 -1.696 -1.491 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.091 -1.439 -2.409 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.309 -1.655 -1.720 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.653 -0.765 -0.744 0.00 0.00 +0.136 A ATOM 8 C LIG 1 3.042 -0.841 -0.484 0.00 0.00 +0.092 A ATOM 9 C LIG 1 3.659 -0.037 0.469 0.00 0.00 +0.124 A ATOM 10 C LIG 1 2.876 0.860 1.178 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.500 0.933 0.944 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.848 0.119 -0.014 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.944 -0.281 -0.642 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.482 -1.097 0.545 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -3.626 -2.477 0.152 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -4.580 -2.575 -0.055 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.841 -0.598 1.095 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -6.003 -1.061 0.294 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -7.230 -1.098 1.122 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -8.011 0.192 1.130 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -8.240 0.813 -0.109 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -9.024 1.965 -0.186 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.565 2.508 0.980 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.332 1.898 2.215 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.611 0.162 -1.310 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.562 0.737 2.292 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -6.174 -0.265 -0.949 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 4.984 -0.017 0.790 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 5.866 -0.984 0.203 0.00 0.00 +0.176 C ATOM 30 C LIG 1 7.036 -1.181 1.170 0.00 0.00 +0.060 C ATOM 31 C LIG 1 7.919 0.065 1.260 0.00 0.00 +0.088 C ATOM 32 N LIG 1 8.416 0.462 -0.066 0.00 0.00 -0.300 NA ATOM 33 C LIG 1 7.291 0.741 -0.975 0.00 0.00 +0.088 C ATOM 34 C LIG 1 6.395 -0.487 -1.143 0.00 0.00 +0.060 C BRANCH 32 35 ATOM 35 C LIG 1 9.306 1.643 0.004 0.00 0.00 +0.118 C BRANCH 35 36 ATOM 36 C LIG 1 10.641 1.421 0.724 0.00 0.00 +0.228 C ATOM 37 F LIG 1 11.370 0.471 0.078 0.00 0.00 -0.248 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9