REMARK Name = BDB053592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.328 0.072 -0.882 0.00 0.00 +0.154 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.211 -0.111 -0.943 0.00 0.00 +0.040 C ATOM 3 C LIG 1 -0.983 0.987 -0.193 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -2.438 0.855 -0.340 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -3.214 1.435 0.674 0.00 0.00 +0.219 C ATOM 6 O LIG 1 -2.694 2.046 1.608 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 -2.916 0.746 -1.716 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.186 -0.345 -2.489 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.676 -0.157 -2.411 0.00 0.00 +0.009 C BRANCH 5 10 ATOM 10 C LIG 1 -4.734 1.269 0.576 0.00 0.00 +0.079 C ATOM 11 C LIG 1 -5.506 1.949 1.734 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -6.200 0.826 2.494 0.00 0.00 +0.132 C ATOM 13 C LIG 1 -6.446 -0.236 1.417 0.00 0.00 +0.080 C ATOM 14 C LIG 1 -5.143 -0.214 0.623 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 -6.713 -1.557 1.985 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 -6.809 -2.240 1.233 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 -7.612 -1.543 2.470 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 -5.337 0.308 3.503 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 -5.490 -0.660 3.497 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.893 -0.204 0.511 0.00 0.00 -0.008 A ATOM 21 C LIG 1 2.303 -1.504 0.901 0.00 0.00 +0.023 A ATOM 22 C LIG 1 2.799 -1.687 2.205 0.00 0.00 +0.131 A ATOM 23 F LIG 1 3.198 -2.905 2.606 0.00 0.00 -0.205 F ATOM 24 C LIG 1 2.896 -0.636 3.112 0.00 0.00 +0.039 A ATOM 25 C LIG 1 2.494 0.637 2.731 0.00 0.00 +0.003 A ATOM 26 C LIG 1 1.998 0.849 1.445 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 2.237 -2.657 -0.007 0.00 0.00 -0.015 A ATOM 28 C LIG 1 3.287 -2.923 -0.903 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.225 -4.005 -1.792 0.00 0.00 -0.050 A ATOM 30 C LIG 1 4.371 -4.293 -2.715 0.00 0.00 +0.044 C ATOM 31 C LIG 1 2.110 -4.848 -1.760 0.00 0.00 +0.003 A ATOM 32 C LIG 1 1.065 -4.604 -0.869 0.00 0.00 +0.001 A ATOM 33 C LIG 1 1.129 -3.515 0.002 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 1.656 1.403 -1.319 0.00 0.00 -0.370 OA BRANCH 34 35 ATOM 35 C LIG 1 2.974 1.487 -1.881 0.00 0.00 +0.179 C BRANCH 35 36 ATOM 36 C LIG 1 3.334 2.962 -2.067 0.00 0.00 +0.135 C BRANCH 36 38 ATOM 37 C LIG 1 4.492 3.487 0.032 0.00 0.00 +0.400 C ATOM 38 N LIG 1 3.428 3.659 -0.800 0.00 0.00 -0.279 N ATOM 39 H LIG 1 2.577 3.965 -0.349 0.00 0.00 +0.152 HD ATOM 40 O LIG 1 5.532 2.919 -0.263 0.00 0.00 -0.226 OA BRANCH 37 42 ATOM 41 C LIG 1 5.237 3.861 2.209 0.00 0.00 +0.282 C ATOM 42 O LIG 1 4.198 4.019 1.243 0.00 0.00 -0.454 OA ENDBRANCH 37 42 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11