REMARK Name = BDB016628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.797 2.184 -0.073 0.00 0.00 -0.262 NA ATOM 2 C LIG 1 -1.582 0.924 0.052 0.00 0.00 +0.138 C ATOM 3 C LIG 1 -2.341 0.825 1.339 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -3.689 0.703 0.999 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -4.632 0.582 2.013 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -4.205 0.593 3.344 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.848 0.727 3.668 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.365 0.443 4.613 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.941 0.723 -0.327 0.00 0.00 -0.179 NA ATOM 10 C LIG 1 -1.899 0.848 2.655 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -2.767 0.875 -0.980 0.00 0.00 +0.262 C ATOM 12 O LIG 1 -2.615 1.006 -2.192 0.00 0.00 -0.271 OA ATOM 13 C LIG 1 -0.511 -0.166 -0.169 0.00 0.00 +0.082 C ATOM 14 C LIG 1 0.390 0.443 -1.266 0.00 0.00 +0.142 C ATOM 15 N LIG 1 1.824 0.170 -1.030 0.00 0.00 -0.227 N ATOM 16 C LIG 1 2.838 1.121 -0.870 0.00 0.00 +0.222 A ATOM 17 C LIG 1 3.970 0.367 -0.693 0.00 0.00 +0.063 A ATOM 18 C LIG 1 3.587 -1.021 -0.769 0.00 0.00 +0.097 A ATOM 19 C LIG 1 4.552 -2.034 -0.619 0.00 0.00 +0.045 A ATOM 20 C LIG 1 5.881 -1.573 -0.396 0.00 0.00 +0.065 A ATOM 21 C LIG 1 6.188 -0.164 -0.334 0.00 0.00 +0.016 A ATOM 22 C LIG 1 5.245 0.876 -0.481 0.00 0.00 +0.016 A ATOM 23 O LIG 1 2.650 2.455 -0.897 0.00 0.00 -0.459 OA ATOM 24 C LIG 1 1.349 2.605 -1.074 0.00 0.00 +0.219 C ATOM 25 N LIG 1 2.263 -1.111 -0.989 0.00 0.00 -0.168 NA ATOM 26 C LIG 1 0.056 1.968 -1.243 0.00 0.00 +0.136 C ENDROOT BRANCH 13 27 ATOM 27 C LIG 1 -1.020 -1.590 -0.353 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.357 -2.154 -1.591 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.225 -1.444 -2.720 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.835 -3.466 -1.680 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -2.241 -4.154 -3.211 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.987 -4.242 -0.533 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.662 -3.703 0.707 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.185 -2.392 0.794 0.00 0.00 +0.007 A ENDBRANCH 13 27 BRANCH 20 35 ATOM 35 C LIG 1 7.004 -2.585 -0.216 0.00 0.00 +0.387 C ATOM 36 O LIG 1 6.695 -3.817 -0.265 0.00 0.00 -0.241 OA ATOM 37 O LIG 1 8.176 -2.125 -0.028 0.00 0.00 -0.241 OA ENDBRANCH 20 35 BRANCH 1 38 ATOM 38 C LIG 1 -1.659 3.361 -0.235 0.00 0.00 +0.099 C BRANCH 38 41 ATOM 39 C LIG 1 -3.694 6.176 -1.884 0.00 0.00 +0.026 C ATOM 40 C LIG 1 -3.581 5.416 -0.540 0.00 0.00 -0.047 C ATOM 41 C LIG 1 -2.682 4.497 -0.400 0.00 0.00 -0.017 C ATOM 42 C LIG 1 -4.138 6.142 0.709 0.00 0.00 +0.026 C ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 4