REMARK Name = BDB048676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.162 1.473 0.959 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.983 2.216 0.180 0.00 0.00 +0.291 A ATOM 3 O LIG 1 2.333 2.077 0.368 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 2.893 2.895 -0.564 0.00 0.00 +0.157 A ATOM 5 C LIG 1 1.865 3.498 -1.263 0.00 0.00 +0.111 A ATOM 6 C LIG 1 2.179 4.398 -2.289 0.00 0.00 +0.031 A ATOM 7 C LIG 1 3.535 4.640 -2.562 0.00 0.00 +0.002 A ATOM 8 C LIG 1 4.546 4.004 -1.831 0.00 0.00 +0.004 A ATOM 9 C LIG 1 4.246 3.105 -0.800 0.00 0.00 +0.048 A ATOM 10 N LIG 1 0.658 3.061 -0.780 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.269 1.753 0.916 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 -3.597 -1.218 0.269 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.895 -0.194 0.916 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -2.026 0.651 0.209 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -1.870 0.455 -1.169 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -2.567 -0.561 -1.819 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -3.429 -1.397 -1.103 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 -4.399 -1.956 1.094 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.181 -3.023 0.535 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 -7.306 -1.645 0.921 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -6.503 -2.507 -0.048 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -5.460 -4.024 1.662 0.00 0.00 +0.346 C ATOM 23 O LIG 1 -6.141 -5.032 1.539 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.863 -3.689 2.834 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -4.375 -2.844 2.718 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 0.689 0.624 2.026 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 0.840 -0.839 1.593 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 1.992 -1.083 0.624 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 3.219 -0.785 1.292 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 4.354 -0.751 0.532 0.00 0.00 +0.121 A ATOM 31 C LIG 1 5.500 -0.328 1.216 0.00 0.00 +0.048 A ATOM 32 C LIG 1 6.727 -0.236 0.558 0.00 0.00 +0.042 A ATOM 33 C LIG 1 6.803 -0.572 -0.787 0.00 0.00 +0.124 A ATOM 34 F LIG 1 7.977 -0.482 -1.425 0.00 0.00 -0.205 F ATOM 35 C LIG 1 5.677 -1.001 -1.480 0.00 0.00 +0.042 A ATOM 36 C LIG 1 4.449 -1.095 -0.819 0.00 0.00 +0.048 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13