REMARK Name = BDB020747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.808 1.264 -1.716 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.206 0.229 -1.955 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.218 -0.904 -2.855 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.437 0.377 -1.384 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.690 1.575 -0.653 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.737 2.579 -0.451 0.00 0.00 +0.055 A ATOM 7 C LIG 1 1.302 3.590 0.310 0.00 0.00 +0.009 A ATOM 8 C LIG 1 2.648 3.229 0.545 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.857 2.003 -0.044 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.552 2.386 -1.021 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.610 4.791 0.732 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -0.525 4.736 1.532 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -1.212 5.824 1.963 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -0.746 7.026 1.587 0.00 0.00 +0.116 A ATOM 15 C LIG 1 0.392 7.185 0.808 0.00 0.00 +0.044 A ATOM 16 C LIG 1 1.079 6.052 0.374 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -1.448 8.136 2.050 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -1.720 8.745 1.288 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -2.256 7.780 2.555 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 -3.062 0.376 -1.386 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -4.014 0.413 -1.736 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -2.217 1.115 -2.171 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -2.616 1.634 -3.208 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 -2.803 -0.057 -0.023 0.00 0.00 +0.146 C BRANCH 24 31 ATOM 25 C LIG 1 -6.235 -4.515 1.477 0.00 0.00 +0.063 C ATOM 26 C LIG 1 -5.431 -3.307 1.106 0.00 0.00 +0.017 A ATOM 27 N LIG 1 -4.075 -3.470 0.984 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -3.656 -4.377 1.155 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -3.192 -2.474 0.654 0.00 0.00 +0.254 A ATOM 30 O LIG 1 -1.986 -2.689 0.607 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 -3.782 -1.124 0.377 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -5.118 -0.959 0.531 0.00 0.00 +0.066 A ATOM 33 C LIG 1 -5.960 -2.093 0.895 0.00 0.00 +0.033 A BRANCH 32 34 ATOM 34 C LIG 1 -5.809 0.362 0.329 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -7.073 0.386 0.824 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.145 1.385 0.924 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.897 0.664 -0.991 0.00 0.00 -0.166 F ENDBRANCH 32 34 ENDBRANCH 24 31 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 38 ATOM 38 C LIG 1 2.568 -0.670 -1.448 0.00 0.00 +0.101 C ATOM 39 C LIG 1 3.386 -0.383 -2.722 0.00 0.00 +0.031 C BRANCH 38 40 ATOM 40 N LIG 1 2.093 -2.078 -1.355 0.00 0.00 -0.292 NA ATOM 41 C LIG 1 1.470 -2.365 -0.034 0.00 0.00 +0.100 C ATOM 42 C LIG 1 2.410 -2.947 1.061 0.00 0.00 +0.100 C ATOM 43 N LIG 1 3.829 -2.640 0.827 0.00 0.00 -0.292 NA ATOM 44 C LIG 1 4.255 -3.137 -0.496 0.00 0.00 +0.100 C ATOM 45 C LIG 1 3.145 -3.086 -1.581 0.00 0.00 +0.100 C BRANCH 43 46 ATOM 46 C LIG 1 4.691 -3.136 1.927 0.00 0.00 +0.198 C BRANCH 46 47 ATOM 47 C LIG 1 6.201 -2.829 1.859 0.00 0.00 +0.402 C ATOM 48 F LIG 1 6.446 -1.507 1.729 0.00 0.00 -0.169 F ATOM 49 F LIG 1 6.795 -3.469 0.826 0.00 0.00 -0.169 F ATOM 50 F LIG 1 6.815 -3.246 2.992 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 38 40 ENDBRANCH 4 38 TORSDOF 10