REMARK Name = BDB020242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.168 -0.415 1.892 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.869 0.108 1.848 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.428 0.868 0.658 0.00 0.00 +0.143 C ATOM 4 C LIG 1 1.028 1.485 0.843 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.086 0.421 1.287 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.314 -0.545 0.350 0.00 0.00 +0.234 C ATOM 7 O LIG 1 -0.179 -0.351 -0.864 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.469 -0.026 2.635 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.869 -0.661 2.608 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.512 -1.252 2.719 0.00 0.00 -0.226 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.066 -1.814 0.843 0.00 0.00 +0.144 C ATOM 12 C LIG 1 -2.559 -1.505 1.131 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -3.242 -2.809 1.581 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -3.039 -3.930 0.563 0.00 0.00 +0.015 C ATOM 15 C LIG 1 -1.557 -4.128 0.257 0.00 0.00 +0.081 C ATOM 16 N LIG 1 -0.893 -2.893 -0.149 0.00 0.00 -0.305 NA ATOM 17 H LIG 1 -1.209 -2.584 -1.068 0.00 0.00 +0.123 HD BRANCH 12 18 ATOM 18 C LIG 1 -3.272 -0.830 -0.070 0.00 0.00 +0.004 C BRANCH 18 19 ATOM 19 C LIG 1 -4.751 -0.507 0.192 0.00 0.00 -0.018 C BRANCH 19 20 ATOM 20 C LIG 1 -5.353 0.409 -0.884 0.00 0.00 -0.076 C BRANCH 20 21 ATOM 21 N LIG 1 -5.420 1.896 -0.494 0.00 0.00 +0.374 N ATOM 22 C LIG 1 -4.056 2.459 -0.117 0.00 0.00 -0.093 C ATOM 23 C LIG 1 -6.408 2.132 0.641 0.00 0.00 -0.093 C ATOM 24 C LIG 1 -5.916 2.672 -1.721 0.00 0.00 -0.093 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 6 11 BRANCH 4 25 ATOM 25 C LIG 1 0.723 2.515 -0.273 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -0.124 2.146 -1.287 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -0.269 1.138 -1.383 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 1.298 3.608 -0.279 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -0.197 2.913 -2.515 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 -1.334 3.883 -2.446 0.00 0.00 +0.007 A ATOM 31 S LIG 1 -2.503 3.914 -3.698 0.00 0.00 -0.100 S ATOM 32 C LIG 1 -3.302 5.258 -3.015 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -2.732 5.651 -1.836 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -1.595 4.854 -1.498 0.00 0.00 +0.013 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 4 25 BRANCH 1 35 ATOM 35 O LIG 1 4.985 0.087 0.887 0.00 0.00 -0.410 OA BRANCH 35 42 ATOM 36 C LIG 1 9.477 -3.257 -0.165 0.00 0.00 +0.044 C ATOM 37 C LIG 1 8.259 -2.400 0.075 0.00 0.00 -0.046 A ATOM 38 C LIG 1 7.012 -2.691 -0.526 0.00 0.00 -0.026 A ATOM 39 C LIG 1 6.836 -3.880 -1.435 0.00 0.00 +0.045 C ATOM 40 C LIG 1 5.915 -1.853 -0.245 0.00 0.00 +0.086 A ATOM 41 CL LIG 1 4.363 -2.152 -0.968 0.00 0.00 -0.079 Cl ATOM 42 C LIG 1 6.065 -0.759 0.622 0.00 0.00 +0.152 A ATOM 43 C LIG 1 7.295 -0.454 1.188 0.00 0.00 +0.048 A ATOM 44 C LIG 1 8.383 -1.279 0.918 0.00 0.00 +0.007 A ENDBRANCH 35 42 ENDBRANCH 1 35 TORSDOF 10