REMARK Name = BDB039010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.645 -1.988 0.462 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.745 -1.026 0.040 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.308 -1.290 0.040 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.444 -0.086 -0.242 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.999 1.185 -0.511 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.171 2.291 -0.743 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.778 2.171 -0.747 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.236 0.900 -0.504 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.072 0.415 -0.438 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.005 -0.934 -0.117 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.273 -1.304 -0.025 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.497 1.363 -0.490 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.039 -0.200 -0.251 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.219 0.057 -0.807 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.859 -1.906 0.312 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.077 -1.964 0.111 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.636 -2.560 -1.188 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.091 -3.027 -1.072 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.438 -3.670 0.275 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.983 -2.850 1.495 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.150 -1.615 1.134 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.950 -5.104 0.311 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.631 -6.090 0.079 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.639 -5.231 0.576 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -1.471 -6.196 0.532 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.928 -4.059 1.520 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.033 -3.045 1.064 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.221 1.302 -0.648 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.291 0.769 -1.600 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.746 1.867 0.688 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.716 3.012 0.521 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -4.095 2.801 0.644 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.991 3.859 0.471 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -4.526 5.142 0.164 0.00 0.00 -0.050 A ATOM 35 C LIG 1 -5.487 6.284 0.014 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -3.147 5.357 0.058 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -2.250 4.301 0.230 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7