REMARK Name = BDB051571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.301 -0.647 0.479 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -3.304 -1.289 -0.297 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -2.050 -0.322 0.943 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -1.075 -0.247 -0.045 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.281 0.146 0.349 0.00 0.00 +0.116 C ATOM 6 C LIG 1 1.357 -0.616 -0.458 0.00 0.00 +0.043 C ATOM 7 C LIG 1 0.996 -0.707 -1.962 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -0.188 0.176 -2.337 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -1.399 -0.143 -1.466 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.831 -0.111 2.132 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -4.413 -0.839 1.403 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.284 -2.182 2.184 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.122 -3.916 0.918 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.417 -3.400 1.357 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -4.852 -4.120 1.938 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.767 -0.756 0.660 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -6.188 0.671 0.243 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.248 1.304 -0.801 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -5.902 2.404 -1.644 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.047 3.081 -0.910 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -8.149 2.085 -0.550 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.632 0.668 -0.281 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.817 -0.121 -0.154 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 3.045 1.336 -0.608 0.00 0.00 -0.014 A ATOM 25 C LIG 1 3.514 1.655 -1.895 0.00 0.00 +0.026 A ATOM 26 C LIG 1 3.706 2.984 -2.283 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 4.280 3.330 -3.870 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 3.437 4.028 -1.405 0.00 0.00 +0.020 A ATOM 29 C LIG 1 2.975 3.740 -0.124 0.00 0.00 +0.002 A ATOM 30 C LIG 1 2.784 2.411 0.268 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 2.970 -0.160 1.270 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 3.892 0.128 1.470 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 3.896 -1.083 -0.756 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 4.027 -2.486 -0.138 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 4.718 -2.588 1.224 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 N LIG 1 6.100 -2.138 1.196 0.00 0.00 -0.299 N ATOM 37 H LIG 1 6.765 -2.797 1.569 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 6.434 -0.842 1.496 0.00 0.00 +0.302 C ATOM 39 N LIG 1 7.795 -0.574 1.458 0.00 0.00 -0.292 N ATOM 40 C LIG 1 8.737 -1.317 0.629 0.00 0.00 +0.133 C ATOM 41 C LIG 1 8.209 0.768 1.830 0.00 0.00 +0.133 C ATOM 42 O LIG 1 5.591 0.009 1.772 0.00 0.00 -0.253 OA ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 12