REMARK Name = BDB023431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.493 -1.067 1.219 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.236 -0.527 -0.052 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.921 -0.456 -0.487 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.408 0.054 -1.763 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.028 -0.054 -1.734 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.442 -0.694 -0.504 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.117 0.463 -2.663 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.845 -0.911 0.264 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.064 -1.462 1.513 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.383 -1.540 1.978 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.147 -2.039 -0.767 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.503 -3.069 -1.488 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.139 -4.291 -1.725 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.426 -4.507 -1.243 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.209 -6.010 -1.536 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.082 -3.513 -0.524 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.447 -2.290 -0.287 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.004 -0.412 3.130 0.00 0.00 +0.049 C ATOM 19 C LIG 1 4.902 -1.197 1.809 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 O LIG 1 5.068 -2.594 2.105 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 5.892 -2.692 2.613 0.00 0.00 +0.211 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 6.070 -0.782 0.869 0.00 0.00 +0.195 C BRANCH 22 23 ATOM 23 O LIG 1 6.257 0.627 0.765 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 5.427 1.030 0.460 0.00 0.00 +0.210 HD ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.331 0.176 0.201 0.00 0.00 -0.347 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.826 1.442 0.614 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 C LIG 1 -1.817 2.050 1.587 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -1.265 2.829 2.768 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -1.869 1.470 2.989 0.00 0.00 +0.012 C BRANCH 27 30 ATOM 30 C LIG 1 -3.098 2.513 0.931 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -3.986 3.104 1.875 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -4.763 3.401 1.372 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 33 ATOM 33 C LIG 1 -0.771 0.077 -2.942 0.00 0.00 +0.146 C BRANCH 33 34 ATOM 34 C LIG 1 -1.880 1.093 -2.847 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.208 0.688 -2.654 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -4.235 1.633 -2.594 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.937 2.988 -2.723 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -5.199 4.152 -2.622 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -2.622 3.406 -2.913 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -1.596 2.461 -2.975 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12