REMARK Name = BDB039108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.014 0.400 -1.504 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.097 -0.218 -0.672 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.782 0.402 -0.551 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.742 -0.459 0.120 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.057 -1.728 0.661 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.068 -2.511 1.272 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.750 -2.063 1.392 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.452 -0.803 0.863 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.714 -0.066 0.774 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.401 1.163 0.221 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.868 1.185 -0.143 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.458 -2.268 0.527 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.412 -0.007 0.253 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.485 -1.147 0.381 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.745 1.334 -2.250 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.307 2.360 0.061 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.698 2.986 1.412 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.121 3.552 1.431 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.496 4.277 0.135 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.280 3.412 -1.120 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.509 2.116 -0.851 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.745 5.592 0.050 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.724 5.819 -0.575 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.320 6.559 0.792 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.734 7.335 0.660 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.231 0.463 -2.258 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.259 -0.146 -1.408 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.016 -0.535 1.216 0.00 0.00 +0.160 C BRANCH 28 29 ATOM 29 C LIG 1 -2.794 -1.294 0.122 0.00 0.00 +0.168 C BRANCH 29 30 ATOM 30 C LIG 1 -2.454 -2.774 0.094 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -1.599 -3.280 -0.898 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.264 -4.635 -0.921 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.780 -5.499 0.042 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.632 -5.011 1.030 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.967 -3.657 1.058 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 O LIG 1 -4.198 -1.111 0.394 0.00 0.00 -0.373 OA ATOM 37 C LIG 1 -5.015 -1.335 -0.751 0.00 0.00 +0.194 C ENDBRANCH 29 36 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8