REMARK Name = BDB046017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.820 1.359 -3.197 0.00 0.00 -0.092 S ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 1.171 -0.422 -4.168 0.00 0.00 -0.092 S BRANCH 2 3 ATOM 3 C LIG 1 2.171 -1.368 -2.967 0.00 0.00 +0.099 C BRANCH 3 4 ATOM 4 C LIG 1 3.522 -0.715 -2.667 0.00 0.00 +0.115 C BRANCH 4 5 ATOM 5 N LIG 1 4.383 -1.563 -1.855 0.00 0.00 -0.313 N ATOM 6 H LIG 1 5.040 -2.167 -2.336 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 4.121 -1.781 -0.513 0.00 0.00 +0.241 C ATOM 8 O LIG 1 3.171 -1.242 0.055 0.00 0.00 -0.273 OA BRANCH 7 9 ATOM 9 C LIG 1 5.100 -2.688 0.238 0.00 0.00 +0.239 C BRANCH 9 10 ATOM 10 N LIG 1 5.128 -4.013 -0.479 0.00 0.00 -0.056 NA ATOM 11 O LIG 1 4.872 -4.958 0.275 0.00 0.00 -0.148 OA ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 6.516 -2.107 0.280 0.00 0.00 +0.075 C BRANCH 12 13 ATOM 13 C LIG 1 6.625 -0.896 1.179 0.00 0.00 -0.043 A ATOM 14 C LIG 1 6.481 0.398 0.655 0.00 0.00 +0.022 A ATOM 15 C LIG 1 6.557 1.509 1.497 0.00 0.00 +0.059 A ATOM 16 BR LIG 1 6.357 3.242 0.758 0.00 0.00 -0.047 Br ATOM 17 C LIG 1 6.777 1.336 2.863 0.00 0.00 +0.131 A ATOM 18 C LIG 1 6.920 0.059 3.394 0.00 0.00 +0.047 A ATOM 19 C LIG 1 6.842 -1.055 2.556 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 6.861 2.387 3.732 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 6.715 3.201 3.217 0.00 0.00 +0.292 HD ENDBRANCH 17 20 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -0.585 0.969 -2.095 0.00 0.00 +0.099 C BRANCH 22 23 ATOM 23 C LIG 1 -1.884 0.735 -2.867 0.00 0.00 +0.115 C BRANCH 23 25 ATOM 24 C LIG 1 -3.637 1.317 -1.208 0.00 0.00 +0.241 C ATOM 25 N LIG 1 -2.990 0.375 -1.993 0.00 0.00 -0.313 N ATOM 26 H LIG 1 -3.130 -0.608 -1.782 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -3.360 2.513 -1.265 0.00 0.00 -0.273 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.749 0.753 -0.317 0.00 0.00 +0.239 C BRANCH 28 30 ATOM 29 O LIG 1 -4.412 -1.371 0.436 0.00 0.00 -0.148 OA ATOM 30 N LIG 1 -4.096 -0.195 0.654 0.00 0.00 -0.056 NA ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 -5.481 1.869 0.438 0.00 0.00 +0.075 C BRANCH 31 32 ATOM 32 C LIG 1 -6.784 1.413 1.060 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -6.824 0.972 2.391 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -8.025 0.534 2.955 0.00 0.00 +0.059 A ATOM 35 BR LIG 1 -8.016 -0.053 4.759 0.00 0.00 -0.047 Br ATOM 36 C LIG 1 -9.195 0.535 2.194 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -9.168 0.971 0.870 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -7.965 1.406 0.305 0.00 0.00 +0.007 A BRANCH 36 39 ATOM 39 O LIG 1 -10.372 0.109 2.743 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 -11.081 0.184 2.085 0.00 0.00 +0.292 HD ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 17