REMARK Name = BDB020452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.670 -1.243 0.805 0.00 0.00 -0.278 NA ATOM 2 C LIG 1 -2.094 0.070 0.265 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -3.152 -0.023 -0.812 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -4.276 0.711 -0.421 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.403 0.819 -1.207 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.386 0.155 -2.434 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.267 -0.592 -2.845 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.763 0.247 -3.464 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.077 1.270 0.833 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.743 1.834 1.339 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.137 -0.687 -2.027 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.823 0.946 1.345 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.404 1.285 2.441 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.762 0.691 -0.213 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.201 0.287 0.918 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.640 0.298 0.512 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.304 1.300 -0.023 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.586 0.846 -0.199 0.00 0.00 +0.091 A ATOM 19 C LIG 1 3.721 -0.463 0.259 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.930 -1.167 0.209 0.00 0.00 +0.030 A ATOM 21 C LIG 1 6.034 -0.494 -0.327 0.00 0.00 +0.029 A ATOM 22 C LIG 1 5.913 0.823 -0.784 0.00 0.00 +0.090 A ATOM 23 C LIG 1 4.692 1.510 -0.743 0.00 0.00 +0.056 A ATOM 24 N LIG 1 2.465 -0.783 0.699 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.016 -2.035 1.268 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.551 -2.278 0.935 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.326 -1.099 1.384 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.818 2.162 -0.598 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.998 2.507 -1.948 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.106 1.530 -2.864 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.074 3.840 -2.356 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.311 4.238 -4.015 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.967 4.862 -1.417 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.785 4.543 -0.073 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.711 3.207 0.334 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 S LIG 1 7.330 1.655 -1.461 0.00 0.00 -0.006 S ATOM 37 O LIG 1 6.877 2.421 -2.606 0.00 0.00 -0.170 OA ATOM 38 O LIG 1 8.394 0.678 -1.594 0.00 0.00 -0.170 OA ATOM 39 C LIG 1 7.794 2.787 -0.177 0.00 0.00 +0.200 C ENDBRANCH 22 36 BRANCH 1 41 ATOM 40 C LIG 1 -2.574 -2.142 3.004 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -2.677 -2.073 1.477 0.00 0.00 +0.058 C BRANCH 41 42 ATOM 42 C LIG 1 -2.639 -3.425 0.783 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -2.173 -4.713 1.425 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.634 -4.503 1.148 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 4