REMARK Name = BDB030771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.819 4.445 -0.869 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.535 3.250 -0.448 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.815 2.135 0.073 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.512 0.988 0.479 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.791 -0.111 0.992 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.393 -0.108 1.091 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.277 1.051 0.708 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.984 0.941 0.371 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.624 -0.220 0.828 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -5.254 0.063 1.583 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.411 -1.017 -0.122 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.730 -0.319 -0.475 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.507 1.025 -1.163 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -6.031 2.011 -0.243 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.644 2.000 -0.137 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.418 2.155 0.199 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.920 3.236 -0.578 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.564 4.176 -1.047 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -5.675 -2.352 0.526 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.837 -3.597 -0.311 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -4.606 -3.418 0.533 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.257 -1.227 1.647 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.370 -2.013 1.795 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.586 -1.691 1.462 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.047 -2.737 2.248 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 1.074 -3.549 3.410 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.349 -3.115 2.042 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.161 -2.533 1.139 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 3.657 -1.530 0.404 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.394 -1.097 0.557 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.462 -0.936 -0.560 0.00 0.00 -0.293 N ATOM 32 C LIG 1 5.923 -1.061 -0.374 0.00 0.00 +0.081 C ATOM 33 C LIG 1 6.598 -0.853 -1.736 0.00 0.00 +0.054 C ATOM 34 C LIG 1 6.200 0.525 -2.261 0.00 0.00 +0.122 C ATOM 35 O LIG 1 6.611 1.542 -1.328 0.00 0.00 -0.373 OA ATOM 36 C LIG 1 6.011 1.393 -0.028 0.00 0.00 +0.122 C ATOM 37 C LIG 1 4.488 1.486 -0.151 0.00 0.00 +0.054 C ATOM 38 C LIG 1 4.686 0.582 -2.456 0.00 0.00 +0.054 C ATOM 39 C LIG 1 6.409 0.043 0.573 0.00 0.00 +0.054 C ATOM 40 C LIG 1 4.019 0.370 -1.091 0.00 0.00 +0.081 C ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 4