REMARK Name = BDB042407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.516 -0.394 0.092 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.163 0.969 0.251 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.822 1.359 0.144 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.828 0.416 -0.158 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.181 -0.929 -0.332 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.515 -1.328 -0.202 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -8.015 -3.347 0.731 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.753 -3.100 0.038 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.609 -3.047 0.973 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.153 -1.630 1.390 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.884 -0.746 0.227 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.472 -1.219 -1.052 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.845 -1.875 -0.788 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.521 0.842 -0.281 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.885 2.133 -0.112 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.193 2.235 -0.301 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.690 0.989 -0.583 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.640 0.090 -0.571 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.107 0.758 -0.849 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.485 -0.569 -0.952 0.00 0.00 -0.309 N ATOM 21 H LIG 1 3.825 -1.299 -0.730 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.920 1.672 -0.960 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.871 -0.943 -1.167 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 C LIG 1 6.725 -0.808 0.111 0.00 0.00 +0.103 C BRANCH 24 25 ATOM 25 N LIG 1 8.084 -1.360 -0.031 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 8.808 -1.352 1.262 0.00 0.00 +0.112 C ATOM 27 C LIG 1 9.792 -0.181 1.410 0.00 0.00 +0.175 C ATOM 28 O LIG 1 10.811 -0.178 0.402 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 10.379 -0.762 -0.835 0.00 0.00 +0.175 C ATOM 30 C LIG 1 8.865 -0.630 -1.059 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 31 ATOM 31 N LIG 1 -4.199 1.873 0.606 0.00 0.00 -0.296 N ATOM 32 H LIG 1 -5.075 1.360 0.502 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.360 3.219 0.187 0.00 0.00 +0.148 A ATOM 34 C LIG 1 -5.410 3.957 0.745 0.00 0.00 +0.102 A ATOM 35 C LIG 1 -5.456 5.276 0.302 0.00 0.00 +0.155 A ATOM 36 CL LIG 1 -6.643 6.375 0.906 0.00 0.00 -0.060 Cl ATOM 37 N LIG 1 -4.650 5.831 -0.618 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 -3.706 5.017 -1.087 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -3.522 3.739 -0.734 0.00 0.00 -0.219 NA BRANCH 34 40 ATOM 40 N LIG 1 -6.193 3.475 1.813 0.00 0.00 -0.353 N ATOM 41 H LIG 1 -6.220 2.466 1.910 0.00 0.00 +0.143 HD ATOM 42 H LIG 1 -7.088 3.944 1.927 0.00 0.00 +0.143 HD ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 31 TORSDOF 9