REMARK Name = BDB056809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.336 0.949 1.752 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.472 -0.131 1.873 0.00 0.00 +0.043 C ATOM 3 C LIG 1 2.816 0.278 1.246 0.00 0.00 +0.114 C ATOM 4 N LIG 1 3.767 -0.841 1.259 0.00 0.00 -0.299 N ATOM 5 C LIG 1 4.554 -1.251 0.193 0.00 0.00 +0.244 C ATOM 6 O LIG 1 5.367 -2.180 0.293 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 3.836 -1.637 2.481 0.00 0.00 +0.108 C ATOM 8 C LIG 1 3.145 -0.968 3.658 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.696 -0.596 3.339 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.417 -0.555 -1.175 0.00 0.00 +0.201 C BRANCH 10 11 ATOM 11 O LIG 1 5.593 -0.765 -1.964 0.00 0.00 -0.383 OA ATOM 12 H LIG 1 6.037 -1.544 -1.569 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 3.190 -1.043 -1.954 0.00 0.00 +0.056 C BRANCH 13 14 ATOM 14 C LIG 1 3.271 -2.482 -2.477 0.00 0.00 +0.080 C BRANCH 14 15 ATOM 15 N LIG 1 3.180 -3.483 -1.419 0.00 0.00 -0.330 NA ATOM 16 H LIG 1 4.029 -3.461 -0.844 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 3.179 -4.412 -1.840 0.00 0.00 +0.118 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -1.814 -0.593 1.665 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -1.003 0.389 2.309 0.00 0.00 -0.005 A ATOM 20 C LIG 1 -1.451 0.879 3.565 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.629 0.437 4.172 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -3.406 -0.517 3.540 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.999 -1.017 2.310 0.00 0.00 +0.131 A ATOM 24 F LIG 1 -3.781 -1.944 1.730 0.00 0.00 -0.205 F BRANCH 18 27 ATOM 25 C LIG 1 -1.864 -1.260 -2.073 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -2.119 -0.691 -0.815 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -1.529 -1.202 0.355 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -0.734 -2.351 0.245 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -0.475 -2.927 -1.000 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -1.032 -2.381 -2.155 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -3.934 -1.180 -3.491 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -2.506 -0.687 -3.311 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 0.749 2.067 2.575 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 1.473 2.539 2.132 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 0.203 1.544 0.321 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -0.923 2.579 0.168 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 -0.986 3.114 -1.262 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -2.060 4.063 -1.428 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -1.925 5.039 -1.206 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -3.346 3.684 -1.668 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -3.725 2.538 -1.850 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.137 4.784 -1.662 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -5.517 4.502 -1.897 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 15