REMARK Name = BDB055976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.520 0.703 -2.158 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.980 1.532 -3.228 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.858 1.001 -4.040 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.941 0.280 -2.406 0.00 0.00 +0.045 C BRANCH 4 5 ATOM 5 C LIG 1 -1.968 1.422 -2.211 0.00 0.00 +0.077 C BRANCH 5 6 ATOM 6 C LIG 1 -3.332 0.776 -1.946 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -3.473 0.298 -0.656 0.00 0.00 -0.312 N ATOM 8 H LIG 1 -2.798 0.598 0.036 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.201 0.651 -2.803 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.717 -0.307 -0.201 0.00 0.00 +0.079 C ATOM 11 C LIG 1 -5.808 0.749 0.103 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -5.407 1.593 1.326 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -5.221 0.689 2.556 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -4.121 -0.346 2.268 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -6.538 -0.049 2.854 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -6.941 -0.906 1.643 0.00 0.00 -0.008 C ATOM 17 C LIG 1 -5.826 -1.929 1.354 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -7.125 0.012 0.420 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -4.502 -1.199 1.044 0.00 0.00 +0.012 C BRANCH 13 20 ATOM 20 O LIG 1 -4.832 1.471 3.674 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -5.565 2.073 3.892 0.00 0.00 +0.210 HD ENDBRANCH 13 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 22 C LIG 1 -2.925 3.591 -3.154 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.036 2.379 -3.416 0.00 0.00 +0.009 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 1.468 -0.521 -2.023 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 N LIG 1 1.596 -1.253 -3.307 0.00 0.00 -0.324 NA ATOM 26 H LIG 1 2.180 -0.691 -3.929 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 2.201 -2.059 -3.115 0.00 0.00 +0.119 HD ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.881 -0.077 -1.526 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 N LIG 1 3.884 -1.180 -1.518 0.00 0.00 -0.286 NA ATOM 30 C LIG 1 5.304 -0.728 -1.392 0.00 0.00 +0.033 C ATOM 31 C LIG 1 6.259 -1.926 -1.640 0.00 0.00 +0.029 C ATOM 32 C LIG 1 5.676 0.328 -2.461 0.00 0.00 +0.029 C ATOM 33 C LIG 1 5.577 -0.132 0.015 0.00 0.00 +0.135 C ATOM 34 N LIG 1 5.120 -0.981 1.118 0.00 0.00 -0.267 N ATOM 35 C LIG 1 3.882 -1.629 0.976 0.00 0.00 +0.234 C ATOM 36 O LIG 1 3.095 -1.827 1.902 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 3.570 -2.149 -0.432 0.00 0.00 +0.181 C BRANCH 34 38 ATOM 38 C LIG 1 5.633 -0.744 2.438 0.00 0.00 +0.057 A ATOM 39 C LIG 1 5.765 -1.787 3.385 0.00 0.00 +0.062 A ATOM 40 CL LIG 1 5.522 -3.457 2.980 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 6.239 -1.525 4.678 0.00 0.00 +0.024 A ATOM 42 C LIG 1 6.609 -0.233 5.039 0.00 0.00 +0.040 A ATOM 43 C LIG 1 6.519 0.784 4.101 0.00 0.00 +0.125 A ATOM 44 F LIG 1 6.890 2.026 4.439 0.00 0.00 -0.205 F ATOM 45 C LIG 1 6.049 0.543 2.812 0.00 0.00 +0.063 A ENDBRANCH 34 38 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 12