REMARK Name = BDB019233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.090 -0.554 -0.543 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.094 0.757 0.159 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.653 1.894 -0.666 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.726 2.475 0.015 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.438 3.542 -0.489 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.043 4.035 -1.733 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.968 3.464 -2.438 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.891 5.366 -2.422 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.943 1.824 1.221 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.654 2.057 1.898 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.264 2.380 -1.904 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.029 0.792 1.416 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.995 0.065 2.397 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.397 0.913 0.527 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.847 -0.533 0.872 0.00 0.00 +0.082 C ATOM 16 C LIG 1 2.221 -0.790 0.329 0.00 0.00 +0.116 A ATOM 17 N LIG 1 3.356 -0.330 0.809 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 4.331 -0.790 -0.042 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.781 -1.562 -1.063 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.553 -2.152 -2.069 0.00 0.00 +0.029 A ATOM 21 C LIG 1 5.936 -1.937 -2.014 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.515 -1.165 -0.995 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.716 -0.584 0.002 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.439 -1.552 -0.791 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.380 -2.245 -1.493 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.293 -2.657 -0.510 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.256 -1.454 0.272 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 0.740 2.003 1.532 0.00 0.00 -0.004 A ATOM 29 C LIG 1 1.130 3.268 1.060 0.00 0.00 +0.145 A ATOM 30 F LIG 1 1.197 3.482 -0.264 0.00 0.00 -0.204 F ATOM 31 C LIG 1 1.441 4.309 1.938 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 1.904 5.855 1.336 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 1.368 4.105 3.312 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.981 2.859 3.802 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.668 1.819 2.921 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.978 -0.932 -0.928 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.563 -0.288 -0.078 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.648 -1.521 -1.935 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.582 -1.281 -1.760 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.364 -1.080 -1.040 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 -3.276 -1.845 -0.070 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 -4.547 -2.324 -0.781 0.00 0.00 +0.001 C BRANCH 42 44 ATOM 43 C LIG 1 -6.049 -2.410 1.281 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -5.455 -3.176 0.109 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 7