REMARK Name = BDB038340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.263 -0.650 0.640 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.933 -1.095 -0.490 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.517 -1.547 -1.540 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.367 -0.931 -0.215 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.440 -1.228 -1.032 0.00 0.00 +0.026 A ATOM 6 C LIG 1 4.714 -0.960 -0.527 0.00 0.00 +0.038 A ATOM 7 C LIG 1 4.888 -0.444 0.775 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.781 -0.152 1.595 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.517 -0.405 1.068 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.167 -0.212 1.689 0.00 0.00 +0.151 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.886 -1.289 -1.366 0.00 0.00 +0.247 C ATOM 12 N LIG 1 6.792 -0.286 -1.651 0.00 0.00 -0.295 N ATOM 13 C LIG 1 7.937 -0.558 -2.514 0.00 0.00 +0.139 C ATOM 14 C LIG 1 8.720 0.754 -2.511 0.00 0.00 +0.133 C ATOM 15 C LIG 1 7.619 1.803 -2.393 0.00 0.00 +0.052 C ATOM 16 C LIG 1 6.613 1.148 -1.452 0.00 0.00 +0.111 C ATOM 17 O LIG 1 6.000 -2.438 -1.778 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 O LIG 1 9.583 0.843 -1.376 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 9.159 0.364 -0.641 0.00 0.00 +0.210 HD ENDBRANCH 14 18 ENDBRANCH 6 11 BRANCH 1 22 ATOM 20 C LIG 1 -2.849 -0.131 2.345 0.00 0.00 +0.121 A ATOM 21 N LIG 1 -1.531 -0.195 2.083 0.00 0.00 -0.217 NA ATOM 22 C LIG 1 -1.127 -0.606 0.857 0.00 0.00 +0.131 A ATOM 23 C LIG 1 -2.037 -0.960 -0.131 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -3.401 -0.927 0.157 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -3.807 -0.524 1.425 0.00 0.00 +0.053 A BRANCH 24 26 ATOM 26 C LIG 1 -4.393 -1.290 -0.857 0.00 0.00 +0.079 A ATOM 27 N LIG 1 -4.453 -2.528 -1.465 0.00 0.00 -0.266 N ATOM 28 C LIG 1 -3.615 -3.679 -1.212 0.00 0.00 +0.173 C ATOM 29 N LIG 1 -5.439 -2.637 -2.378 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -6.034 -1.446 -2.342 0.00 0.00 +0.146 A ATOM 31 C LIG 1 -5.440 -0.569 -1.417 0.00 0.00 +0.064 A BRANCH 31 32 ATOM 32 C LIG 1 -5.833 0.906 -1.075 0.00 0.00 +0.167 A ATOM 33 N LIG 1 -6.846 1.665 -1.605 0.00 0.00 -0.316 N ATOM 34 C LIG 1 -7.793 1.309 -2.625 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -6.797 2.870 -0.972 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -5.817 2.871 -0.102 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -5.207 1.643 -0.174 0.00 0.00 -0.129 NA ENDBRANCH 31 32 ENDBRANCH 24 26 BRANCH 20 38 ATOM 38 N LIG 1 -3.193 0.341 3.617 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -2.297 0.566 4.046 0.00 0.00 +0.147 HD BRANCH 38 41 ATOM 40 C LIG 1 -4.238 2.060 4.985 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -4.072 1.510 3.576 0.00 0.00 +0.099 C ENDBRANCH 38 41 ENDBRANCH 20 38 ENDBRANCH 1 22 BRANCH 8 42 ATOM 42 C LIG 1 3.949 0.396 2.987 0.00 0.00 +0.418 C ATOM 43 F LIG 1 3.295 1.577 3.156 0.00 0.00 -0.166 F ATOM 44 F LIG 1 3.460 -0.445 3.936 0.00 0.00 -0.166 F ATOM 45 F LIG 1 5.246 0.634 3.321 0.00 0.00 -0.166 F ENDBRANCH 8 42 TORSDOF 8