REMARK Name = BDB052880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.193 -3.582 -0.942 0.00 0.00 +0.038 C ATOM 2 C LIG 1 1.056 -2.096 -0.494 0.00 0.00 +0.055 C ATOM 3 C LIG 1 1.461 -1.105 -1.605 0.00 0.00 +0.140 C ATOM 4 C LIG 1 0.825 -1.446 -2.972 0.00 0.00 +0.113 C ATOM 5 N LIG 1 0.581 -2.871 -3.230 0.00 0.00 -0.313 NA ATOM 6 H LIG 1 0.703 -3.064 -4.223 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.469 -3.728 -2.449 0.00 0.00 +0.087 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.304 -1.726 0.092 0.00 0.00 -0.041 A ATOM 9 C LIG 1 -0.358 -0.907 1.231 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.583 -0.522 1.781 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.785 -0.947 1.204 0.00 0.00 -0.010 A ATOM 12 C LIG 1 -2.737 -1.743 0.054 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.511 -2.128 -0.495 0.00 0.00 +0.004 A BRANCH 11 14 ATOM 14 C LIG 1 -4.107 -0.514 1.781 0.00 0.00 +0.268 C BRANCH 14 15 ATOM 15 O LIG 1 -4.480 0.709 1.143 0.00 0.00 -0.456 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.623 1.248 1.631 0.00 0.00 +0.341 C ATOM 17 O LIG 1 -6.310 0.801 2.531 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 C LIG 1 -5.906 2.493 0.887 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -7.179 2.763 0.374 0.00 0.00 +0.055 A ATOM 20 CL LIG 1 -8.493 1.648 0.477 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -7.412 3.970 -0.297 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -6.383 4.902 -0.455 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.114 4.632 0.052 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -4.873 3.431 0.722 0.00 0.00 +0.016 A ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 25 ATOM 25 C LIG 1 2.301 -4.282 -0.137 0.00 0.00 +0.164 C BRANCH 25 27 ATOM 26 C LIG 1 3.369 -6.352 0.229 0.00 0.00 +0.193 C ATOM 27 O LIG 1 2.368 -5.661 -0.506 0.00 0.00 -0.383 OA ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 3 28 ATOM 28 O LIG 1 2.901 -1.155 -1.713 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 3.492 0.115 -1.990 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 3.608 0.935 -0.728 0.00 0.00 -0.021 A ATOM 31 C LIG 1 3.116 2.248 -0.680 0.00 0.00 +0.014 A ATOM 32 C LIG 1 3.211 3.017 0.493 0.00 0.00 -0.018 A ATOM 33 C LIG 1 3.818 2.459 1.640 0.00 0.00 -0.018 A ATOM 34 C LIG 1 3.911 3.228 2.812 0.00 0.00 +0.008 A ATOM 35 C LIG 1 3.412 4.531 2.852 0.00 0.00 +0.001 A ATOM 36 C LIG 1 2.813 5.081 1.722 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.317 1.149 1.585 0.00 0.00 +0.009 A ATOM 38 C LIG 1 2.713 4.329 0.550 0.00 0.00 +0.008 A ATOM 39 C LIG 1 4.215 0.397 0.413 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 10