REMARK Name = BDB017542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.117 1.678 -0.983 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.955 1.226 -1.798 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.165 0.830 -1.177 0.00 0.00 +0.026 A ATOM 4 C LIG 1 3.243 0.404 -1.986 0.00 0.00 +0.012 A ATOM 5 C LIG 1 3.136 0.355 -3.375 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.950 0.735 -3.987 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.248 0.871 0.232 0.00 0.00 +0.130 A ATOM 8 C LIG 1 1.214 1.380 1.014 0.00 0.00 +0.048 A ATOM 9 C LIG 1 0.876 1.169 -3.208 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.030 1.777 0.408 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.399 1.978 -1.571 0.00 0.00 -0.191 N BRANCH 11 12 ATOM 12 S LIG 1 -2.488 0.669 -1.755 0.00 0.00 +0.082 S ATOM 13 O LIG 1 -3.715 1.181 -2.337 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -1.819 -0.420 -2.438 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -3.494 -0.765 2.512 0.00 0.00 +0.127 A ATOM 16 C LIG 1 -2.432 -1.327 1.806 0.00 0.00 +0.093 A ATOM 17 C LIG 1 -2.117 -0.893 0.511 0.00 0.00 +0.154 A ATOM 18 C LIG 1 -2.851 0.140 -0.087 0.00 0.00 +0.192 A ATOM 19 C LIG 1 -3.931 0.689 0.619 0.00 0.00 +0.154 A ATOM 20 C LIG 1 -4.238 0.250 1.917 0.00 0.00 +0.093 A BRANCH 15 22 ATOM 21 C LIG 1 -4.758 -0.741 4.527 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -3.685 -1.278 3.764 0.00 0.00 -0.495 OA ENDBRANCH 15 22 BRANCH 17 23 ATOM 23 O LIG 1 -0.994 -1.414 -0.073 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -1.203 -2.762 -0.499 0.00 0.00 +0.277 C ENDBRANCH 17 23 BRANCH 19 25 ATOM 25 O LIG 1 -4.642 1.751 0.127 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 -5.973 1.367 -0.231 0.00 0.00 +0.277 C ENDBRANCH 19 25 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -1.991 3.303 -1.281 0.00 0.00 +0.251 C BRANCH 27 28 ATOM 28 C LIG 1 -2.693 3.869 -2.496 0.00 0.00 +0.324 C ATOM 29 O LIG 1 -2.386 3.715 -3.668 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O LIG 1 -3.725 4.678 -2.172 0.00 0.00 -0.479 OA ATOM 31 H LIG 1 -4.093 4.926 -3.047 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 1 11 BRANCH 7 32 ATOM 32 O LIG 1 3.373 0.425 0.885 0.00 0.00 -0.472 OA BRANCH 32 33 ATOM 33 C LIG 1 3.271 -0.984 1.166 0.00 0.00 +0.311 C BRANCH 33 34 ATOM 34 C LIG 1 4.650 -1.595 0.948 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.791 -1.033 1.550 0.00 0.00 +0.010 A ATOM 36 C LIG 1 7.049 -1.602 1.351 0.00 0.00 +0.039 A ATOM 37 C LIG 1 7.171 -2.732 0.552 0.00 0.00 +0.123 A ATOM 38 F LIG 1 8.379 -3.278 0.361 0.00 0.00 -0.205 F ATOM 39 C LIG 1 6.058 -3.305 -0.052 0.00 0.00 +0.039 A ATOM 40 C LIG 1 4.798 -2.739 0.145 0.00 0.00 +0.010 A ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 2.777 -1.248 2.597 0.00 0.00 +0.351 C ATOM 42 O LIG 1 2.599 -0.431 3.488 0.00 0.00 -0.246 OA BRANCH 41 43 ATOM 43 O LIG 1 2.513 -2.555 2.834 0.00 0.00 -0.478 OA ATOM 44 H LIG 1 2.233 -2.571 3.773 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 33 41 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 14