REMARK Name = BDB054754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.866 0.603 1.755 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.192 -0.606 1.515 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -0.929 -0.600 0.704 0.00 0.00 +0.152 A ATOM 4 O LIG 1 -1.701 -1.692 0.378 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 -2.786 -1.213 -0.352 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -2.605 0.249 -0.726 0.00 0.00 +0.117 C ATOM 7 C LIG 1 -2.312 0.430 -2.219 0.00 0.00 +0.033 C ATOM 8 C LIG 1 -3.913 0.935 -0.342 0.00 0.00 +0.169 C ATOM 9 O LIG 1 -3.960 2.025 0.231 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 -5.192 0.266 -0.816 0.00 0.00 +0.192 C ATOM 11 C LIG 1 -5.059 -1.216 -1.095 0.00 0.00 +0.177 C ATOM 12 O LIG 1 -5.903 -1.839 -1.736 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -3.892 -1.936 -0.546 0.00 0.00 +0.090 C ATOM 14 C LIG 1 -1.400 0.570 0.107 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -0.721 1.755 0.301 0.00 0.00 +0.128 A ATOM 16 C LIG 1 0.403 1.782 1.135 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.625 -1.862 2.139 0.00 0.00 +0.251 C ATOM 18 N LIG 1 1.473 -2.696 1.458 0.00 0.00 -0.307 N ATOM 19 H LIG 1 1.707 -3.531 1.979 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 0.209 -2.162 3.254 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 2.003 -2.556 0.114 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 3.110 -1.520 -0.012 0.00 0.00 -0.020 A ATOM 23 C LIG 1 2.994 -0.415 -0.927 0.00 0.00 -0.010 A ATOM 24 C LIG 1 4.033 0.551 -0.965 0.00 0.00 +0.018 A ATOM 25 C LIG 1 3.937 1.659 -1.823 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.849 1.848 -2.663 0.00 0.00 +0.039 A ATOM 27 C LIG 1 1.829 0.912 -2.663 0.00 0.00 +0.003 A ATOM 28 F LIG 1 4.914 2.581 -1.844 0.00 0.00 -0.205 F ATOM 29 C LIG 1 5.157 0.409 -0.146 0.00 0.00 +0.011 A ATOM 30 C LIG 1 5.284 -0.678 0.709 0.00 0.00 +0.004 A ATOM 31 C LIG 1 1.904 -0.199 -1.814 0.00 0.00 +0.009 A ATOM 32 C LIG 1 4.285 -1.655 0.778 0.00 0.00 -0.045 A ATOM 33 C LIG 1 4.496 -2.793 1.745 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 -6.316 0.507 0.162 0.00 0.00 +0.148 C ATOM 35 O LIG 1 -6.447 -0.183 1.174 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 -7.255 1.647 -0.134 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 2.721 1.720 2.769 0.00 0.00 +0.277 C ATOM 38 O LIG 1 1.956 0.538 2.581 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 -1.143 2.871 -0.350 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 -0.770 3.654 0.090 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 6