REMARK Name = BDB054439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.767 -1.411 -0.482 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.139 -0.570 -1.130 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.951 -1.054 -2.173 0.00 0.00 -0.040 A ATOM 4 C LIG 1 -0.839 -2.396 -2.555 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.070 -3.237 -1.916 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.869 -2.743 -0.886 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.614 -1.066 0.533 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.501 0.233 1.122 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 2.326 1.273 0.364 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.585 -0.861 -0.954 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.682 0.235 0.025 0.00 0.00 +0.126 A ATOM 12 C LIG 1 3.789 1.121 0.590 0.00 0.00 +0.086 A ATOM 13 N LIG 1 4.456 1.947 1.469 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.710 1.537 1.415 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.916 0.492 0.551 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 6.879 2.042 2.131 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.149 1.463 1.981 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.252 1.968 2.676 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.099 3.058 3.530 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.846 3.645 3.692 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.744 3.138 2.996 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.938 -0.139 -2.865 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 -3.393 -0.423 -2.529 0.00 0.00 -0.038 C ATOM 24 C LIG 1 -3.726 -0.225 -1.057 0.00 0.00 +0.139 C ATOM 25 N LIG 1 -5.126 -0.511 -0.752 0.00 0.00 -0.295 N ATOM 26 C LIG 1 -6.117 -0.156 -1.759 0.00 0.00 +0.113 C ATOM 27 C LIG 1 -5.793 -0.877 -3.066 0.00 0.00 +0.061 C ATOM 28 C LIG 1 -4.342 -0.749 -3.438 0.00 0.00 +0.039 C BRANCH 25 29 ATOM 29 C LIG 1 -5.478 -0.207 0.563 0.00 0.00 +0.219 A ATOM 30 N LIG 1 -4.510 -0.136 1.491 0.00 0.00 -0.210 NA ATOM 31 C LIG 1 -4.848 0.130 2.781 0.00 0.00 +0.149 A ATOM 32 C LIG 1 -6.160 0.320 3.160 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -7.086 0.238 2.154 0.00 0.00 +0.116 A ATOM 34 N LIG 1 -6.769 -0.019 0.873 0.00 0.00 -0.223 NA BRANCH 31 35 ATOM 35 C LIG 1 -3.750 0.186 3.828 0.00 0.00 +0.434 C ATOM 36 F LIG 1 -3.538 -1.016 4.435 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -2.542 0.583 3.337 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -4.033 1.059 4.840 0.00 0.00 -0.164 F ENDBRANCH 31 35 ENDBRANCH 25 29 BRANCH 28 39 ATOM 39 C LIG 1 -4.076 -0.927 -4.875 0.00 0.00 +0.333 C ATOM 40 O LIG 1 -4.683 -0.383 -5.779 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.126 -1.842 -5.113 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -3.091 -1.895 -6.090 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 28 39 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11