REMARK Name = BDB026747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.896 -0.212 -0.130 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.024 -1.198 0.533 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.429 -1.105 -0.019 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -1.933 0.220 0.169 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.152 1.197 -0.516 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.369 0.935 -0.716 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.066 1.723 -1.357 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.129 -1.127 2.055 0.00 0.00 -0.024 A ATOM 9 C LIG 1 0.200 -2.318 2.800 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.277 -2.288 4.195 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.289 -1.066 4.861 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.388 -1.029 6.577 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.222 0.124 4.143 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.139 0.093 2.748 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.392 -2.124 0.564 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -3.226 -1.809 1.649 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.085 -2.768 2.192 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.118 -4.050 1.653 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.172 -5.234 2.320 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.299 -4.383 0.575 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.438 -3.425 0.034 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 2.348 -0.477 -0.183 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 3.177 0.724 0.372 0.00 0.00 +0.234 C ATOM 24 N LIG 1 4.493 0.804 -0.037 0.00 0.00 -0.305 N ATOM 25 H LIG 1 4.741 0.393 -0.927 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 2.726 1.491 1.224 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 5.291 1.967 0.340 0.00 0.00 +0.199 C BRANCH 27 28 ATOM 28 C LIG 1 6.785 1.721 0.129 0.00 0.00 +0.228 C ATOM 29 O LIG 1 7.621 2.615 0.069 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 7.169 0.406 0.094 0.00 0.00 -0.328 N ATOM 31 H LIG 1 8.169 0.251 0.133 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 6.580 -0.272 0.563 0.00 0.00 +0.145 HD ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 2.801 -1.134 -1.501 0.00 0.00 +0.032 C BRANCH 33 35 ATOM 34 C LIG 1 3.356 -0.974 -3.952 0.00 0.00 +0.004 C ATOM 35 C LIG 1 2.701 -0.281 -2.765 0.00 0.00 -0.001 C ENDBRANCH 33 35 ENDBRANCH 22 33 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -1.792 1.503 -1.885 0.00 0.00 +0.076 C BRANCH 36 37 ATOM 37 C LIG 1 -3.095 2.265 -1.762 0.00 0.00 -0.044 A ATOM 38 C LIG 1 -4.294 1.589 -1.498 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -5.492 2.296 -1.370 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -5.503 3.688 -1.502 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -4.310 4.369 -1.761 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -3.112 3.661 -1.888 0.00 0.00 +0.005 A BRANCH 40 43 ATOM 43 C LIG 1 -6.733 4.413 -1.372 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -7.729 5.000 -1.268 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11