REMARK Name = BDB039976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.236 1.645 -1.510 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.169 1.342 -2.892 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.972 0.922 -3.505 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.842 0.823 -2.699 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.551 0.412 -3.050 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.267 0.514 -1.786 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.422 0.941 -0.757 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.631 1.150 0.423 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.909 1.131 -1.347 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.076 1.540 -0.730 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.653 0.211 -1.677 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.346 0.320 -0.459 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.731 0.035 -0.298 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -5.395 -0.379 -1.467 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.737 -0.503 -2.692 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.378 -0.210 -2.795 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.454 0.215 1.164 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.699 -0.298 2.418 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.769 1.001 3.054 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.236 1.605 1.825 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.942 -0.178 1.192 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.516 0.337 2.325 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.202 -1.649 1.146 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.333 -2.252 1.634 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.466 -1.629 2.263 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.191 -3.582 1.393 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.046 -3.797 0.793 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.422 -2.584 0.643 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.907 0.592 -4.972 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.095 0.725 -5.620 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.498 -0.688 -5.192 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.021 1.383 -5.638 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.543 2.085 -0.880 0.00 0.00 +0.119 C BRANCH 33 39 ATOM 34 C LIG 1 5.857 -0.572 1.580 0.00 0.00 +0.070 C ATOM 35 N LIG 1 7.012 -0.987 0.751 0.00 0.00 -0.311 NA ATOM 36 H LIG 1 7.405 -1.853 1.114 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 6.622 -1.146 -0.649 0.00 0.00 +0.096 C ATOM 38 C LIG 1 6.026 0.142 -1.273 0.00 0.00 +0.100 C ATOM 39 N LIG 1 5.375 1.033 -0.307 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 4.795 0.292 0.814 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 7.114 1.436 2.613 0.00 0.00 +0.009 C ATOM 42 C LIG 1 6.351 0.133 2.875 0.00 0.00 +0.001 C ATOM 43 C LIG 1 7.205 -0.800 3.743 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8