REMARK Name = BDB056795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.246 -0.350 -0.403 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.151 -0.432 -1.134 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.348 -0.486 -0.165 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.648 -0.502 -0.851 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.783 -0.283 -0.074 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.716 -0.105 1.142 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.650 -0.823 -2.276 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.670 -1.946 -2.575 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.244 -1.633 -2.110 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 5.123 -0.282 -0.792 0.00 0.00 +0.098 C BRANCH 10 11 ATOM 11 C LIG 1 6.296 0.105 0.115 0.00 0.00 +0.039 C BRANCH 11 12 ATOM 12 C LIG 1 6.312 1.575 0.567 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 N LIG 1 6.496 2.513 -0.564 0.00 0.00 -0.318 NA ATOM 14 H LIG 1 7.409 2.339 -0.988 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 5.790 2.361 -1.276 0.00 0.00 +0.119 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 7.444 1.754 1.596 0.00 0.00 +0.324 C ATOM 17 O LIG 1 7.291 1.722 2.811 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 8.655 1.881 0.970 0.00 0.00 -0.467 OA ATOM 19 C LIG 1 9.755 2.026 1.869 0.00 0.00 +0.280 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 21 ATOM 20 C LIG 1 -3.399 -1.305 -1.637 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -2.393 -0.316 -1.456 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -2.426 0.814 -2.322 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -3.397 0.978 -3.313 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -4.371 0.011 -3.478 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -4.365 -1.107 -2.652 0.00 0.00 +0.131 A ATOM 26 F LIG 1 -5.325 -2.027 -2.850 0.00 0.00 -0.205 F BRANCH 20 29 ATOM 27 C LIG 1 -4.263 -3.723 1.153 0.00 0.00 -0.047 A ATOM 28 C LIG 1 -4.151 -2.545 0.400 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -3.517 -2.542 -0.853 0.00 0.00 -0.015 A ATOM 30 C LIG 1 -3.025 -3.756 -1.359 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.137 -4.935 -0.620 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.752 -4.917 0.631 0.00 0.00 +0.003 A BRANCH 27 34 ATOM 33 C LIG 1 -6.436 -4.034 2.364 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -4.956 -3.707 2.492 0.00 0.00 +0.032 C ENDBRANCH 27 34 ENDBRANCH 20 29 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 O LIG 1 -1.304 -1.433 0.524 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 -1.357 -2.273 0.042 0.00 0.00 +0.211 HD ENDBRANCH 1 35 BRANCH 1 37 ATOM 37 C LIG 1 -1.327 0.920 0.503 0.00 0.00 +0.041 C BRANCH 37 38 ATOM 38 C LIG 1 -2.665 1.071 1.254 0.00 0.00 +0.022 C BRANCH 38 39 ATOM 39 C LIG 1 -2.682 2.310 2.145 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 N LIG 1 -2.691 3.529 1.369 0.00 0.00 -0.281 N ATOM 41 H LIG 1 -3.278 3.599 0.549 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 -2.331 4.728 1.905 0.00 0.00 +0.400 C ATOM 43 O LIG 1 -1.825 4.895 3.004 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 -2.640 5.712 1.024 0.00 0.00 -0.454 OA ATOM 45 C LIG 1 -2.303 7.022 1.485 0.00 0.00 +0.282 C ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 16