REMARK Name = BDB057686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.505 -0.095 -0.213 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -0.800 -0.589 -0.276 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.900 -1.952 -0.315 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -2.050 -2.538 -0.418 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -2.998 -1.356 -0.584 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -3.322 -1.326 -2.100 0.00 0.00 +0.044 C ATOM 7 S LIG 1 0.666 -2.704 -0.207 0.00 0.00 -0.045 S ATOM 8 C LIG 1 -2.143 -0.048 -0.196 0.00 0.00 +0.151 C ATOM 9 C LIG 1 1.404 -1.111 -0.186 0.00 0.00 +0.097 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.305 -1.541 0.194 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -5.349 -0.602 0.090 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -6.534 -0.760 0.815 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -6.694 -1.861 1.651 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -8.151 -2.053 2.544 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -5.681 -2.806 1.765 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -4.496 -2.647 1.040 0.00 0.00 +0.007 A ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.427 0.543 1.179 0.00 0.00 -0.022 A ATOM 18 C LIG 1 -2.138 -0.153 2.367 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -2.434 0.406 3.613 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.025 1.664 3.686 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -3.390 2.352 5.220 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -3.322 2.369 2.523 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.027 1.812 1.276 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 C LIG 1 2.874 -0.971 -0.111 0.00 0.00 +0.256 C ATOM 25 N LIG 1 3.590 -1.504 -1.153 0.00 0.00 -0.285 N ATOM 26 C LIG 1 4.925 -1.020 -1.567 0.00 0.00 +0.164 C ATOM 27 C LIG 1 4.656 -1.777 -2.885 0.00 0.00 +0.051 C ATOM 28 C LIG 1 3.169 -1.788 -2.520 0.00 0.00 +0.111 C ATOM 29 O LIG 1 3.403 -0.376 0.826 0.00 0.00 -0.269 OA BRANCH 26 30 ATOM 30 C LIG 1 5.054 0.553 -1.671 0.00 0.00 +0.236 C ATOM 31 N LIG 1 6.014 1.209 -0.881 0.00 0.00 -0.306 N ATOM 32 C LIG 1 5.948 2.660 -0.819 0.00 0.00 +0.131 C ATOM 33 C LIG 1 6.688 0.556 0.229 0.00 0.00 +0.131 C ATOM 34 O LIG 1 4.321 1.204 -2.434 0.00 0.00 -0.274 OA ENDBRANCH 26 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 35 C LIG 1 0.114 2.205 -1.264 0.00 0.00 +0.014 C ATOM 36 C LIG 1 0.890 1.371 -0.244 0.00 0.00 +0.031 C ATOM 37 C LIG 1 0.860 2.017 1.140 0.00 0.00 +0.014 C ENDBRANCH 1 36 TORSDOF 5