REMARK Name = BDB002975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.185 1.427 0.208 0.00 0.00 +0.072 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.873 0.702 0.958 0.00 0.00 -0.311 NA ATOM 3 H LIG 1 0.394 -0.065 1.445 0.00 0.00 +0.122 HD BRANCH 2 4 ATOM 4 C LIG 1 1.875 0.120 0.060 0.00 0.00 +0.086 C BRANCH 4 5 ATOM 5 C LIG 1 2.921 -0.658 0.869 0.00 0.00 +0.050 C BRANCH 5 6 ATOM 6 C LIG 1 3.936 -1.323 -0.031 0.00 0.00 -0.046 A ATOM 7 C LIG 1 3.710 -2.617 -0.520 0.00 0.00 +0.016 A ATOM 8 C LIG 1 4.632 -3.235 -1.381 0.00 0.00 +0.055 A ATOM 9 C LIG 1 5.798 -2.540 -1.737 0.00 0.00 +0.012 A ATOM 10 C LIG 1 6.026 -1.250 -1.258 0.00 0.00 +0.001 A ATOM 11 C LIG 1 5.098 -0.643 -0.413 0.00 0.00 +0.004 A BRANCH 8 12 ATOM 12 C LIG 1 4.387 -4.636 -1.883 0.00 0.00 +0.417 C ATOM 13 F LIG 1 4.995 -4.894 -3.075 0.00 0.00 -0.166 F ATOM 14 F LIG 1 3.066 -4.909 -2.076 0.00 0.00 -0.166 F ATOM 15 F LIG 1 4.842 -5.585 -1.018 0.00 0.00 -0.166 F ENDBRANCH 8 12 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -1.247 0.419 -0.327 0.00 0.00 +0.100 C BRANCH 16 17 ATOM 17 N LIG 1 -1.646 -0.556 0.710 0.00 0.00 -0.310 NA ATOM 18 H LIG 1 -2.144 -0.050 1.443 0.00 0.00 +0.122 HD BRANCH 17 19 ATOM 19 C LIG 1 -2.527 -1.626 0.169 0.00 0.00 +0.070 C BRANCH 19 20 ATOM 20 C LIG 1 -3.449 -2.135 1.330 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.670 -2.832 2.457 0.00 0.00 +0.009 C BRANCH 20 23 ATOM 22 C LIG 1 -5.594 -2.383 -0.065 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -4.619 -3.045 0.898 0.00 0.00 +0.001 C ENDBRANCH 20 23 ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -1.641 -2.730 -0.491 0.00 0.00 +0.099 C BRANCH 24 25 ATOM 25 N LIG 1 -2.364 -3.734 -1.283 0.00 0.00 -0.317 NA ATOM 26 H LIG 1 -1.767 -4.556 -1.385 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.689 -3.241 -2.616 0.00 0.00 +0.101 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 BRANCH 1 28 ATOM 28 C LIG 1 -0.852 2.458 1.152 0.00 0.00 +0.055 C BRANCH 28 29 ATOM 29 C LIG 1 -0.025 3.719 1.337 0.00 0.00 -0.038 A ATOM 30 C LIG 1 -0.073 4.813 0.426 0.00 0.00 -0.015 A ATOM 31 C LIG 1 0.742 5.947 0.681 0.00 0.00 -0.018 A ATOM 32 C LIG 1 0.716 7.045 -0.196 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -0.100 7.045 -1.325 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -0.901 5.944 -1.594 0.00 0.00 +0.001 A ATOM 35 C LIG 1 1.577 5.972 1.807 0.00 0.00 +0.008 A ATOM 36 C LIG 1 1.627 4.893 2.684 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -0.887 4.844 -0.731 0.00 0.00 +0.009 A ATOM 38 C LIG 1 0.835 3.776 2.449 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 14