REMARK Name = BDB038507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.200 -2.148 -2.241 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.134 -1.382 -1.947 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.067 -0.782 -0.735 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.075 -0.932 0.209 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.188 -1.724 -0.088 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.226 -2.357 -1.333 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.072 0.007 -0.488 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.357 0.758 0.641 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.285 0.948 1.657 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.673 1.370 0.415 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.397 2.193 1.259 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.646 2.646 0.817 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.112 2.268 -0.466 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.361 1.431 -1.314 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.131 0.985 -0.841 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.122 0.090 -1.491 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.863 1.027 -2.675 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.019 -0.319 -2.789 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.999 1.386 -3.666 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.061 1.579 -3.005 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 4.489 3.538 1.698 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 5.814 3.023 1.842 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 5.889 1.964 2.811 0.00 0.00 +0.194 C BRANCH 23 24 ATOM 24 C LIG 1 7.351 1.488 2.916 0.00 0.00 +0.084 C ATOM 25 C LIG 1 8.279 2.606 3.396 0.00 0.00 +0.043 C ATOM 26 C LIG 1 7.454 0.273 3.833 0.00 0.00 +0.043 C BRANCH 24 27 ATOM 27 O LIG 1 7.790 1.089 1.610 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 7.529 1.819 1.016 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.294 -1.882 0.876 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.624 -1.492 0.580 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.649 -1.726 1.514 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -6.368 -2.312 2.751 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -5.057 -2.675 3.060 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -4.034 -2.465 2.131 0.00 0.00 +0.010 A BRANCH 30 35 ATOM 35 C LIG 1 -5.987 -0.861 -0.688 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -5.633 0.401 -1.099 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -4.896 1.403 -0.377 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -6.147 0.553 -2.350 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.802 -0.531 -2.691 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.716 -1.414 -1.640 0.00 0.00 -0.129 NA ENDBRANCH 30 35 BRANCH 32 41 ATOM 41 C LIG 1 -7.419 -2.533 3.700 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -8.265 -2.702 4.477 0.00 0.00 -0.191 NA ENDBRANCH 32 41 ENDBRANCH 5 29 BRANCH 1 43 ATOM 43 N LIG 1 -2.186 -2.744 -3.501 0.00 0.00 -0.329 N ATOM 44 H LIG 1 -1.354 -2.382 -3.963 0.00 0.00 +0.147 HD BRANCH 43 46 ATOM 45 C LIG 1 -3.171 -3.111 -5.694 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -3.398 -2.559 -4.295 0.00 0.00 +0.099 C ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 12