REMARK Name = BDB039147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.022 -3.063 0.258 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.315 -1.937 -0.126 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.885 -1.819 0.148 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.210 -0.645 -0.514 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.928 0.282 -1.302 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.271 1.355 -1.918 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.897 1.560 -1.756 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.194 0.642 -0.962 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.147 0.528 -0.592 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.249 -0.572 0.250 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.931 -1.156 0.376 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.406 0.081 -1.528 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.826 -0.429 -0.350 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.043 -0.706 -0.387 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.245 -3.148 0.232 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.437 -1.156 0.975 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.297 -2.073 0.095 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.754 -2.148 0.553 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.887 -2.175 2.079 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.192 -0.983 2.767 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.250 -0.203 1.843 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -5.363 -2.219 2.434 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -6.099 -1.243 2.449 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.817 -3.464 2.697 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.145 -4.167 2.629 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 5.900 -5.257 1.072 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.209 -4.073 0.673 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.148 1.496 -1.056 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.434 0.885 -1.613 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.345 2.635 -0.035 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.123 3.810 -0.580 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -1.498 4.751 -1.409 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.221 5.827 -1.927 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.573 5.971 -1.621 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.203 5.041 -0.796 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.482 3.965 -0.277 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7