REMARK Name = BDB009917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.584 0.783 0.527 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.459 -0.588 -0.034 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.971 -1.004 -0.468 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.704 0.181 -1.095 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.769 1.376 -0.133 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.430 2.553 -0.886 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.342 1.791 0.243 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.054 2.983 0.374 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.012 -1.644 0.928 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.959 -2.577 0.474 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.465 -3.554 1.335 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.026 -3.608 2.655 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.647 -4.812 3.715 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.087 -2.692 3.123 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.581 -1.714 2.264 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.991 -2.201 -1.415 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.669 -3.372 -1.038 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.693 -4.480 -1.886 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.528 -5.905 -1.403 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.046 -4.441 -3.118 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.371 -3.285 -3.506 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.344 -2.172 -2.662 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.970 1.220 0.884 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -3.414 2.046 2.832 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.002 1.848 2.296 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.598 2.141 -0.201 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -4.042 1.842 -0.425 0.00 0.00 -0.179 NA ATOM 28 S LIG 1 -4.409 0.363 -1.218 0.00 0.00 +0.032 S ATOM 29 O LIG 1 -4.839 -0.585 -0.219 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -3.352 0.071 -2.160 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 -5.819 1.003 -2.113 0.00 0.00 +0.186 C ATOM 32 C LIG 1 -6.129 2.340 -1.460 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -4.782 2.946 -1.079 0.00 0.00 +0.111 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 2.508 1.102 1.207 0.00 0.00 +0.071 C BRANCH 34 35 ATOM 35 C LIG 1 3.865 0.445 1.104 0.00 0.00 +0.046 A ATOM 36 N LIG 1 4.840 1.133 0.469 0.00 0.00 -0.218 NA ATOM 37 C LIG 1 6.059 0.556 0.383 0.00 0.00 +0.215 A ATOM 38 C LIG 1 6.359 -0.688 0.908 0.00 0.00 +0.067 A ATOM 39 C LIG 1 5.353 -1.381 1.569 0.00 0.00 +0.007 A ATOM 40 C LIG 1 4.090 -0.806 1.676 0.00 0.00 +0.023 A BRANCH 37 41 ATOM 41 O LIG 1 7.092 1.212 -0.257 0.00 0.00 -0.480 OA ATOM 42 C LIG 1 6.714 2.490 -0.759 0.00 0.00 +0.279 C ENDBRANCH 37 41 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9