REMARK Name = BDB039216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.318 -1.097 -0.149 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.524 0.250 0.107 0.00 0.00 +0.114 A ATOM 3 N LIG 1 0.606 0.919 -0.024 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.570 0.011 -0.354 0.00 0.00 +0.094 A ATOM 5 C LIG 1 2.942 0.236 -0.591 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.519 1.623 -0.481 0.00 0.00 +0.148 C ATOM 7 N LIG 1 4.954 1.714 -0.739 0.00 0.00 -0.263 N ATOM 8 C LIG 1 5.531 0.726 -1.638 0.00 0.00 +0.116 C ATOM 9 C LIG 1 5.215 -0.693 -1.177 0.00 0.00 +0.054 C ATOM 10 C LIG 1 5.647 2.887 -0.500 0.00 0.00 +0.403 C ATOM 11 O LIG 1 6.800 3.090 -0.865 0.00 0.00 -0.226 OA ATOM 12 C LIG 1 3.737 -0.880 -0.939 0.00 0.00 -0.039 A ATOM 13 C LIG 1 3.176 -2.161 -1.010 0.00 0.00 +0.006 A ATOM 14 C LIG 1 1.816 -2.378 -0.769 0.00 0.00 +0.028 A ATOM 15 C LIG 1 1.030 -1.264 -0.444 0.00 0.00 +0.069 A ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 -1.831 0.907 0.478 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.341 1.815 -0.650 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.582 3.138 -0.770 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.494 3.901 0.552 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.016 3.021 1.713 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.726 1.668 1.808 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.819 4.585 0.862 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.643 4.198 1.674 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.020 5.700 0.118 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.287 5.901 -0.494 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 10 26 ATOM 26 O LIG 1 4.905 3.800 0.185 0.00 0.00 -0.454 OA ATOM 27 C LIG 1 5.590 5.020 0.466 0.00 0.00 +0.282 C ENDBRANCH 10 26 BRANCH 1 28 ATOM 28 C LIG 1 -1.284 -2.204 -0.138 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -2.288 -2.125 -1.306 0.00 0.00 +0.184 C BRANCH 29 31 ATOM 30 C LIG 1 -4.356 -1.278 -2.065 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -3.439 -1.349 -0.980 0.00 0.00 -0.381 OA ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -1.890 -2.455 1.256 0.00 0.00 +0.062 C BRANCH 32 33 ATOM 33 C LIG 1 -2.452 -3.852 1.397 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -1.612 -4.925 1.727 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -2.128 -6.217 1.834 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.484 -6.449 1.612 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.327 -5.389 1.283 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.814 -4.096 1.176 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 9