REMARK Name = BDB054774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 -0.737 1.121 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.109 -1.304 2.337 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -2.087 -1.345 2.259 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.276 0.623 0.882 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.630 0.621 0.119 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.778 0.042 0.946 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -5.027 0.484 0.560 0.00 0.00 -0.314 N ATOM 8 H LIG 1 -5.066 1.363 0.057 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.606 -0.782 1.839 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -6.212 0.142 1.333 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 -7.525 0.154 0.523 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -8.670 -0.272 1.465 0.00 0.00 +0.022 C ATOM 13 C LIG 1 -7.474 -0.850 -0.641 0.00 0.00 +0.022 C BRANCH 11 14 ATOM 14 C LIG 1 -7.811 1.578 0.027 0.00 0.00 +0.218 C ATOM 15 O LIG 1 -8.637 2.330 0.536 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -7.037 2.051 -0.996 0.00 0.00 -0.329 N ATOM 17 H LIG 1 -6.707 1.410 -1.706 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -7.343 2.954 -1.345 0.00 0.00 +0.145 HD ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 19 C LIG 1 -3.256 0.882 -2.340 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -2.524 0.011 -1.310 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -3.029 -1.431 -1.435 0.00 0.00 +0.008 C ENDBRANCH 5 20 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.952 -0.632 1.301 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 N LIG 1 1.487 -1.974 1.631 0.00 0.00 -0.324 NA ATOM 24 H LIG 1 2.476 -1.874 1.858 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 1.001 -2.288 2.475 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 1.695 -0.082 0.048 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 3.169 -0.119 0.153 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.920 -0.121 -1.131 0.00 0.00 +0.033 C ATOM 29 C LIG 1 4.055 -1.600 -1.551 0.00 0.00 +0.029 C ATOM 30 C LIG 1 3.230 0.658 -2.273 0.00 0.00 +0.029 C ATOM 31 C LIG 1 5.361 0.478 -0.986 0.00 0.00 +0.135 C ATOM 32 N LIG 1 5.951 0.255 0.328 0.00 0.00 -0.267 N ATOM 33 C LIG 1 5.167 0.508 1.456 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.571 0.468 2.618 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 3.705 0.845 1.131 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 7.366 0.163 0.413 0.00 0.00 +0.055 A ATOM 37 C LIG 1 8.176 1.140 1.018 0.00 0.00 +0.062 A ATOM 38 CL LIG 1 7.557 2.665 1.558 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 9.562 0.957 1.086 0.00 0.00 +0.022 A ATOM 40 C LIG 1 10.150 -0.186 0.543 0.00 0.00 +0.002 A ATOM 41 C LIG 1 9.357 -1.144 -0.082 0.00 0.00 +0.002 A ATOM 42 C LIG 1 7.974 -0.969 -0.153 0.00 0.00 +0.025 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 13