REMARK Name = BDB034100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.659 -0.845 -2.851 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.486 -0.216 -1.809 0.00 0.00 +0.247 C ATOM 3 N LIG 1 -0.223 0.130 -1.329 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.052 0.567 0.044 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.367 -0.010 0.558 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.553 0.393 -0.330 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.134 0.673 -1.781 0.00 0.00 +0.063 C ATOM 8 C LIG 1 0.927 -0.159 -2.180 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.684 0.196 -1.044 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -3.647 -0.766 -0.725 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.810 -0.413 -0.017 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -5.006 0.944 0.331 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -4.048 1.904 -0.021 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -2.891 1.533 -0.708 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -5.870 -1.458 0.323 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -6.973 -1.480 -0.756 0.00 0.00 +0.008 C ATOM 17 C LIG 1 -7.764 -2.792 -0.797 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -7.829 -3.462 0.568 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -6.437 -3.804 1.104 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -5.335 -2.878 0.577 0.00 0.00 +0.008 C ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -6.179 1.225 0.983 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.420 2.550 1.463 0.00 0.00 +0.188 C ATOM 23 C LIG 1 -7.535 2.473 2.523 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -8.618 3.345 2.052 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -9.523 2.987 2.355 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.516 3.321 0.595 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -7.020 3.423 0.363 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 28 ATOM 28 O LIG 1 3.131 1.585 0.237 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 4.449 1.763 -0.086 0.00 0.00 +0.125 A ATOM 30 C LIG 1 5.443 0.861 0.314 0.00 0.00 +0.069 A ATOM 31 C LIG 1 6.800 1.059 -0.002 0.00 0.00 +0.036 A ATOM 32 C LIG 1 7.109 2.233 -0.705 0.00 0.00 +0.061 A ATOM 33 C LIG 1 6.118 3.145 -1.071 0.00 0.00 +0.129 A ATOM 34 F LIG 1 6.464 4.257 -1.734 0.00 0.00 -0.205 F ATOM 35 C LIG 1 4.788 2.925 -0.761 0.00 0.00 +0.084 A BRANCH 31 36 ATOM 36 N LIG 1 7.773 0.162 0.383 0.00 0.00 -0.329 N ATOM 37 C LIG 1 9.192 0.315 0.060 0.00 0.00 +0.110 C ATOM 38 C LIG 1 9.870 -0.844 0.797 0.00 0.00 +0.026 C ATOM 39 C LIG 1 8.810 -1.934 0.808 0.00 0.00 +0.026 C ATOM 40 C LIG 1 9.067 -2.722 -0.477 0.00 0.00 +0.086 C ATOM 41 N LIG 1 10.365 -2.275 -1.000 0.00 0.00 -0.315 NA ATOM 42 H LIG 1 10.943 -3.065 -1.283 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 11.015 -1.487 0.046 0.00 0.00 +0.086 C ATOM 44 C LIG 1 7.480 -1.188 0.865 0.00 0.00 +0.110 C ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7