REMARK Name = BDB035582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.202 1.999 0.610 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -4.013 0.858 0.542 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.526 -0.423 0.209 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -2.145 -0.505 -0.067 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.291 0.612 -0.045 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.851 1.855 0.275 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.094 0.469 -0.350 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.054 1.486 -0.371 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.967 2.683 -0.163 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.335 0.861 -0.727 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.574 1.456 -0.880 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.659 0.642 -1.237 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.443 -0.741 -1.456 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.177 -1.334 -1.284 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.127 -0.499 -0.914 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.690 -0.823 -0.668 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 2.957 -2.807 -1.494 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.065 -3.486 -1.891 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.517 -3.424 -0.361 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.004 -3.049 -2.438 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.019 1.265 -1.464 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.151 0.515 -0.929 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 8.012 0.834 -1.369 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.243 0.303 0.523 0.00 0.00 +0.017 C ATOM 25 C LIG 1 6.352 1.207 1.422 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.603 1.438 2.303 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.450 1.144 1.046 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.290 -1.186 0.853 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.520 -1.684 0.136 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -3.945 -3.128 -0.059 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.996 -3.643 0.950 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -5.048 -2.205 1.517 0.00 0.00 +0.051 C BRANCH 29 33 ATOM 33 C LIG 1 -5.692 -1.391 -0.904 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -5.575 -1.004 -2.212 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.375 -0.778 -2.969 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -6.847 -0.875 -2.679 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -7.698 -1.169 -1.724 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.971 -1.495 -0.606 0.00 0.00 -0.134 NA ENDBRANCH 29 33 BRANCH 31 39 ATOM 39 O LIG 1 -4.525 -4.671 1.846 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -5.463 -5.106 2.822 0.00 0.00 +0.194 C ENDBRANCH 31 39 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.811 3.231 0.865 0.00 0.00 -0.340 N ATOM 42 H LIG 1 -4.704 3.137 1.339 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.045 4.359 1.373 0.00 0.00 +0.128 C BRANCH 43 45 ATOM 44 C LIG 1 -3.196 6.587 0.224 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -2.804 5.306 0.240 0.00 0.00 -0.016 C ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 11