REMARK Name = BDB034117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.035 -3.121 -0.052 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.802 -1.951 -0.108 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -3.126 -1.937 0.369 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -3.678 -3.143 0.842 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.909 -4.311 0.890 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.593 -4.305 0.431 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 0.675 -4.008 -1.351 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.364 -3.138 -0.539 0.00 0.00 +0.247 C ATOM 9 N LIG 1 1.260 -2.180 -0.064 0.00 0.00 -0.297 N ATOM 10 C LIG 1 2.595 -2.149 -0.652 0.00 0.00 +0.111 C ATOM 11 C LIG 1 3.256 -0.793 -0.461 0.00 0.00 +0.063 C ATOM 12 C LIG 1 3.380 -0.413 1.022 0.00 0.00 +0.176 C ATOM 13 C LIG 1 2.325 -1.110 1.893 0.00 0.00 +0.063 C ATOM 14 C LIG 1 1.032 -1.348 1.123 0.00 0.00 +0.111 C BRANCH 12 15 ATOM 15 O LIG 1 3.185 1.000 1.182 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 4.165 1.861 0.771 0.00 0.00 +0.125 A ATOM 17 C LIG 1 5.508 1.533 0.533 0.00 0.00 +0.069 A ATOM 18 C LIG 1 6.457 2.491 0.119 0.00 0.00 +0.036 A ATOM 19 C LIG 1 5.987 3.800 -0.058 0.00 0.00 +0.061 A ATOM 20 C LIG 1 4.657 4.131 0.190 0.00 0.00 +0.129 A ATOM 21 F LIG 1 4.251 5.397 0.016 0.00 0.00 -0.205 F ATOM 22 C LIG 1 3.747 3.176 0.611 0.00 0.00 +0.084 A BRANCH 18 23 ATOM 23 N LIG 1 7.785 2.160 -0.116 0.00 0.00 -0.327 N ATOM 24 C LIG 1 8.844 3.183 -0.027 0.00 0.00 +0.120 C ATOM 25 C LIG 1 10.185 2.573 0.442 0.00 0.00 +0.100 C ATOM 26 N LIG 1 10.694 1.456 -0.372 0.00 0.00 -0.313 NA ATOM 27 H LIG 1 11.257 1.822 -1.139 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 9.590 0.665 -0.948 0.00 0.00 +0.100 C ATOM 29 C LIG 1 8.239 0.761 -0.204 0.00 0.00 +0.120 C ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 1 8 BRANCH 3 30 ATOM 30 C LIG 1 -3.931 -0.643 0.350 0.00 0.00 +0.026 C ATOM 31 C LIG 1 -3.261 0.449 1.203 0.00 0.00 +0.027 C ATOM 32 C LIG 1 -4.018 1.766 1.077 0.00 0.00 +0.108 C ATOM 33 N LIG 1 -4.229 2.173 -0.307 0.00 0.00 -0.301 N ATOM 34 C LIG 1 -4.768 3.437 -0.521 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -5.069 4.201 0.390 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 -3.780 1.264 -1.356 0.00 0.00 +0.108 C ATOM 37 C LIG 1 -4.234 -0.169 -1.089 0.00 0.00 +0.027 C BRANCH 34 38 ATOM 38 C LIG 1 -4.970 3.872 -1.931 0.00 0.00 +0.075 C ATOM 39 C LIG 1 -6.136 3.344 -2.737 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -6.139 4.769 -2.279 0.00 0.00 +0.013 C ENDBRANCH 34 38 ENDBRANCH 3 30 BRANCH 4 41 ATOM 41 O LIG 1 -4.966 -3.119 1.309 0.00 0.00 -0.487 OA BRANCH 41 42 ATOM 42 C LIG 1 -5.834 -4.104 0.729 0.00 0.00 +0.188 C ATOM 43 C LIG 1 -6.164 -3.803 -0.744 0.00 0.00 +0.125 C ATOM 44 N LIG 1 -7.620 -3.591 -0.834 0.00 0.00 -0.312 NA ATOM 45 H LIG 1 -8.070 -4.493 -1.002 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 -8.002 -3.122 0.501 0.00 0.00 +0.084 C ATOM 47 C LIG 1 -7.184 -3.993 1.434 0.00 0.00 +0.061 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 8