REMARK Name = BDB039007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.872 -4.368 -0.287 0.00 0.00 +0.403 C ATOM 2 N LIG 1 3.569 -3.079 0.114 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.171 -2.683 0.081 0.00 0.00 +0.148 C ATOM 4 C LIG 1 1.918 -1.209 0.287 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.966 -0.270 0.518 0.00 0.00 -0.036 A ATOM 6 C LIG 1 2.690 1.119 0.669 0.00 0.00 -0.036 A ATOM 7 C LIG 1 1.351 1.559 0.648 0.00 0.00 +0.032 A ATOM 8 C LIG 1 0.336 0.617 0.447 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -1.038 0.716 0.366 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -1.546 -0.544 0.128 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.570 -1.427 0.073 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.385 -0.808 0.540 0.00 0.00 +0.055 C ATOM 13 C LIG 1 0.596 -0.730 0.263 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.452 -2.279 0.944 0.00 0.00 +0.116 C ATOM 15 O LIG 1 3.065 -5.133 -0.800 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -3.003 -0.879 -0.065 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -3.436 -2.009 0.893 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.275 -3.409 0.295 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.996 -3.576 -1.053 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -4.388 -2.245 -1.705 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.277 -1.215 -1.544 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -5.207 -4.492 -0.983 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -5.414 -5.394 -1.781 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -6.084 -4.201 0.001 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -5.825 -3.455 0.568 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 6 26 ATOM 26 C LIG 1 3.816 2.127 0.860 0.00 0.00 +0.047 C ATOM 27 C LIG 1 4.681 2.350 -0.381 0.00 0.00 +0.168 C ATOM 28 O LIG 1 5.341 3.619 -0.219 0.00 0.00 -0.379 OA ATOM 29 C LIG 1 4.773 4.278 0.919 0.00 0.00 +0.160 C ATOM 30 C LIG 1 3.466 3.571 1.202 0.00 0.00 +0.038 C ENDBRANCH 6 26 BRANCH 1 32 ATOM 31 C LIG 1 5.523 -6.019 -0.460 0.00 0.00 +0.282 C ATOM 32 O LIG 1 5.172 -4.698 -0.050 0.00 0.00 -0.454 OA ENDBRANCH 1 32 BRANCH 9 33 ATOM 33 C LIG 1 -1.788 1.952 0.502 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -2.026 2.627 -0.847 0.00 0.00 +0.057 C BRANCH 34 35 ATOM 35 C LIG 1 -2.820 3.898 -0.689 0.00 0.00 -0.046 A ATOM 36 C LIG 1 -4.220 3.871 -0.738 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -4.955 5.045 -0.567 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.298 6.253 -0.341 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.906 6.290 -0.287 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.169 5.117 -0.459 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 9 33 TORSDOF 8