REMARK Name = BDB040185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.069 3.426 -0.332 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -0.799 2.812 -0.396 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.634 1.431 -0.261 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.691 0.628 -0.068 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.917 1.161 0.022 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.129 2.533 -0.116 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.651 0.850 -0.331 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.917 -0.508 -0.164 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.201 -1.462 0.078 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.368 -0.672 -0.340 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.118 -1.832 -0.278 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.498 -1.733 -0.496 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.073 -0.466 -0.766 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.295 0.707 -0.823 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.928 0.573 -0.603 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.854 1.613 -0.597 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.907 2.050 -1.108 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.338 2.652 -2.190 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.739 2.922 -0.075 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.243 2.012 -1.359 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.374 -2.966 -0.450 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.323 -2.876 0.660 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.797 -2.834 1.534 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.330 -3.945 0.626 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.367 -3.654 -0.496 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.475 -3.903 0.548 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.444 -3.543 1.638 0.00 0.00 +0.022 C ATOM 28 C LIG 1 6.784 -5.352 0.779 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -2.239 5.044 -0.522 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -1.569 5.611 -1.832 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -1.046 6.803 -1.016 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -1.223 5.961 0.258 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -3.708 5.530 -0.429 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -6.668 6.076 0.237 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -5.655 5.688 1.181 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.330 5.435 0.924 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -3.746 5.107 2.059 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -4.690 5.141 3.058 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -5.830 5.493 2.515 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -4.046 0.344 0.232 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -4.513 0.687 1.068 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.725 -1.087 0.350 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 -5.026 -1.882 0.525 0.00 0.00 +0.056 C BRANCH 43 44 ATOM 44 C LIG 1 -4.802 -3.357 0.623 0.00 0.00 -0.021 A ATOM 45 C LIG 1 -4.675 -4.278 -0.467 0.00 0.00 +0.003 A ATOM 46 C LIG 1 -4.482 -5.548 0.078 0.00 0.00 +0.047 A ATOM 47 C LIG 1 -4.321 -6.694 -0.710 0.00 0.00 +0.026 A ATOM 48 C LIG 1 -4.355 -6.536 -2.098 0.00 0.00 +0.002 A ATOM 49 C LIG 1 -4.542 -5.282 -2.673 0.00 0.00 +0.001 A ATOM 50 N LIG 1 -4.486 -5.405 1.445 0.00 0.00 -0.360 N ATOM 51 H LIG 1 -4.357 -6.163 2.099 0.00 0.00 +0.165 HD ATOM 52 C LIG 1 -4.703 -4.147 -1.871 0.00 0.00 +0.010 A ATOM 53 C LIG 1 -4.683 -4.094 1.785 0.00 0.00 +0.087 A ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 12