REMARK Name = BDB039194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.939 -2.448 2.779 0.00 0.00 +0.403 C ATOM 2 N LIG 1 2.901 -1.553 2.969 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.883 -1.496 1.929 0.00 0.00 +0.148 C ATOM 4 C LIG 1 0.891 -0.372 2.067 0.00 0.00 +0.001 A ATOM 5 C LIG 1 0.931 0.530 3.156 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.008 1.582 3.250 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.000 1.758 2.297 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -1.042 0.845 1.238 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -1.875 0.709 0.146 0.00 0.00 -0.321 N ATOM 10 C LIG 1 -1.409 -0.347 -0.618 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.382 -0.924 -0.023 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 2.021 0.398 4.189 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -0.126 -0.190 1.107 0.00 0.00 +0.094 A ATOM 14 C LIG 1 2.539 -1.035 4.283 0.00 0.00 +0.116 C ATOM 15 O LIG 1 4.120 -3.072 1.739 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.990 -0.780 -1.942 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.956 -2.311 -2.096 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -0.570 -2.866 -2.450 0.00 0.00 +0.098 C ATOM 19 C LIG 1 0.010 -2.166 -3.680 0.00 0.00 +0.015 C ATOM 20 C LIG 1 0.078 -0.658 -3.462 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.294 -0.078 -3.120 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -0.681 -4.361 -2.670 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -0.910 -4.894 -3.745 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.547 -5.071 -1.525 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.361 -4.514 -0.743 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 5.828 -3.475 3.709 0.00 0.00 +0.282 C ATOM 27 O LIG 1 4.740 -2.565 3.874 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -3.080 1.494 -0.085 0.00 0.00 +0.179 C BRANCH 28 29 ATOM 29 C LIG 1 -2.845 2.629 -1.047 0.00 0.00 +0.065 A ATOM 30 N LIG 1 -1.901 3.543 -0.713 0.00 0.00 -0.216 NA ATOM 31 C LIG 1 -1.682 4.563 -1.569 0.00 0.00 +0.215 A ATOM 32 C LIG 1 -2.389 4.740 -2.745 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.371 3.812 -3.068 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.607 2.741 -2.209 0.00 0.00 +0.025 A BRANCH 31 35 ATOM 35 O LIG 1 -0.714 5.504 -1.284 0.00 0.00 -0.480 OA ATOM 36 C LIG 1 0.057 5.175 -0.132 0.00 0.00 +0.279 C ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7