REMARK Name = BDB039178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.865 -2.264 1.248 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.174 -1.248 0.614 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.717 -1.317 0.636 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.018 -0.063 0.175 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.734 1.058 -0.302 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.059 2.217 -0.706 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.664 2.297 -0.681 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.959 1.175 -0.228 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.386 0.888 -0.075 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.487 -0.392 0.448 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.708 -0.928 0.591 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.242 1.028 -0.319 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.611 0.021 0.194 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.777 -0.399 -0.406 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.336 -3.123 1.944 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.777 -1.093 0.791 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.568 -2.118 1.923 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.844 -2.893 2.264 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -3.523 -3.484 1.023 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -3.663 -2.499 -0.136 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -2.351 -1.790 -0.450 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -3.791 -2.021 3.061 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.621 -1.244 2.621 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.614 -2.149 4.389 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.263 -1.530 4.784 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.953 -3.240 1.666 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.206 -2.209 1.019 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.507 1.769 -0.422 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.533 3.021 0.461 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.541 2.076 -1.934 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.853 2.670 -2.393 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -2.962 4.044 -2.647 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.179 4.593 -3.055 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.296 3.775 -3.214 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.197 2.408 -2.966 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.982 1.856 -2.558 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7