REMARK Name = BDB047763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.555 0.237 -0.203 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.858 -0.054 0.186 0.00 0.00 -0.005 A ATOM 3 C LIG 1 1.790 -0.018 -0.733 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.039 -0.271 -2.086 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.336 -0.540 -2.533 0.00 0.00 +0.015 A ATOM 6 C LIG 1 4.402 -0.552 -1.632 0.00 0.00 +0.023 A ATOM 7 C LIG 1 4.160 -0.330 -0.274 0.00 0.00 +0.019 A BRANCH 6 8 ATOM 8 C LIG 1 5.761 -0.856 -2.146 0.00 0.00 +0.193 C ATOM 9 O LIG 1 5.887 -1.643 -3.080 0.00 0.00 -0.287 OA BRANCH 8 10 ATOM 10 C LIG 1 6.974 -0.229 -1.562 0.00 0.00 +0.022 A ATOM 11 C LIG 1 8.161 -0.975 -1.532 0.00 0.00 +0.014 A ATOM 12 C LIG 1 9.325 -0.415 -1.004 0.00 0.00 +0.039 A ATOM 13 C LIG 1 9.301 0.888 -0.522 0.00 0.00 +0.123 A ATOM 14 F LIG 1 10.418 1.426 -0.016 0.00 0.00 -0.205 F ATOM 15 C LIG 1 8.135 1.647 -0.564 0.00 0.00 +0.039 A ATOM 16 C LIG 1 6.967 1.092 -1.091 0.00 0.00 +0.014 A ENDBRANCH 8 10 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 2.648 0.181 1.668 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 1.463 -1.998 2.264 0.00 0.00 +0.004 C ATOM 19 C LIG 1 2.670 -1.103 2.504 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.540 0.521 -1.074 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -1.314 -0.749 -1.428 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -1.932 -1.420 -0.201 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -2.858 -0.556 0.458 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.167 -0.549 0.060 0.00 0.00 +0.122 A ATOM 25 C LIG 1 -4.991 0.263 0.852 0.00 0.00 +0.072 A ATOM 26 C LIG 1 -6.356 0.354 0.537 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -6.907 -0.335 -0.545 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.291 -0.020 -0.589 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -8.557 0.846 0.447 0.00 0.00 +0.087 A ATOM 30 C LIG 1 -6.067 -1.145 -1.332 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -7.384 1.068 1.121 0.00 0.00 -0.336 N ATOM 32 C LIG 1 -4.702 -1.243 -1.021 0.00 0.00 +0.046 A BRANCH 31 33 ATOM 33 C LIG 1 -7.254 1.955 2.268 0.00 0.00 +0.242 C BRANCH 33 34 ATOM 34 C LIG 1 -6.954 3.393 1.921 0.00 0.00 +0.325 C ATOM 35 O LIG 1 -7.129 4.301 2.728 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.433 3.647 0.701 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -6.310 2.877 0.111 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13