REMARK Name = BDB012580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.491 0.506 0.021 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.680 -0.280 1.013 0.00 0.00 +0.159 C ATOM 3 C LIG 1 0.681 0.133 0.608 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.695 0.972 -0.464 0.00 0.00 +0.064 A ATOM 5 C LIG 1 2.027 1.255 -0.751 0.00 0.00 -0.007 A ATOM 6 C LIG 1 2.812 0.583 0.182 0.00 0.00 +0.049 A ATOM 7 N LIG 1 1.951 -0.107 1.031 0.00 0.00 -0.344 N ATOM 8 C LIG 1 2.314 -0.915 2.174 0.00 0.00 +0.149 C ATOM 9 C LIG 1 -0.653 1.237 -0.882 0.00 0.00 +0.254 C ATOM 10 O LIG 1 -0.964 1.965 -1.811 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 19 ATOM 11 C LIG 1 -5.711 -0.718 2.354 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -5.008 -0.067 1.190 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -5.726 0.564 0.127 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -4.999 1.149 -0.892 0.00 0.00 -0.285 N ATOM 15 C LIG 1 -5.943 1.673 -1.749 0.00 0.00 +0.135 A ATOM 16 N LIG 1 -7.148 1.420 -1.278 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -5.621 2.402 -2.996 0.00 0.00 +0.088 C ATOM 18 C LIG 1 -3.610 1.147 -0.949 0.00 0.00 +0.118 A ATOM 19 C LIG 1 -2.887 0.554 0.024 0.00 0.00 +0.055 A ATOM 20 N LIG 1 -7.011 0.724 -0.100 0.00 0.00 -0.129 NA ATOM 21 C LIG 1 -3.654 -0.057 1.124 0.00 0.00 +0.032 A ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 -0.873 -1.786 0.915 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.009 -2.550 2.088 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.173 -3.936 2.023 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.195 -4.573 0.785 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.392 -6.280 0.707 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.054 -3.837 -0.388 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.891 -2.451 -0.324 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 4.224 0.507 0.361 0.00 0.00 -0.023 C ATOM 30 C LIG 1 5.066 -0.709 0.038 0.00 0.00 +0.065 C ATOM 31 C LIG 1 6.434 -0.631 0.710 0.00 0.00 +0.165 C ATOM 32 O LIG 1 7.040 0.630 0.434 0.00 0.00 -0.375 OA ATOM 33 C LIG 1 6.322 1.710 1.035 0.00 0.00 +0.187 C ATOM 34 C LIG 1 4.839 1.611 0.829 0.00 0.00 +0.006 C ENDBRANCH 6 29 BRANCH 5 35 ATOM 35 C LIG 1 2.541 2.169 -1.885 0.00 0.00 +0.022 C ATOM 36 C LIG 1 2.055 1.948 -3.294 0.00 0.00 +0.009 C ATOM 37 C LIG 1 3.467 1.599 -2.929 0.00 0.00 +0.009 C ENDBRANCH 5 35 TORSDOF 4