REMARK Name = BDB008022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.148 -0.469 1.307 0.00 0.00 +0.143 A ATOM 2 N LIG 1 2.260 -0.034 0.588 0.00 0.00 -0.239 N ATOM 3 C LIG 1 3.562 -0.574 0.749 0.00 0.00 +0.421 C ATOM 4 O LIG 1 3.820 -1.319 1.681 0.00 0.00 -0.223 OA ATOM 5 C LIG 1 1.846 1.019 -0.243 0.00 0.00 +0.062 A ATOM 6 C LIG 1 0.499 1.285 0.040 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.151 2.327 -0.659 0.00 0.00 +0.012 A ATOM 8 C LIG 1 0.535 3.087 -1.607 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.867 2.819 -1.868 0.00 0.00 +0.043 A ATOM 10 CL LIG 1 2.710 3.761 -3.038 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 2.542 1.795 -1.198 0.00 0.00 +0.047 A ATOM 12 C LIG 1 0.056 0.348 1.026 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 1.176 -1.632 2.160 0.00 0.00 +0.357 C ATOM 14 O LIG 1 1.311 -2.780 1.767 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 0.973 -1.238 3.444 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 2.400 -2.584 4.865 0.00 0.00 +0.048 C ATOM 17 C LIG 1 0.980 -2.289 4.421 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 3 18 ATOM 18 O LIG 1 4.396 -0.145 -0.223 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 5.778 -0.590 -0.256 0.00 0.00 +0.107 C ATOM 20 C LIG 1 5.866 -2.108 -0.448 0.00 0.00 +0.055 C ATOM 21 C LIG 1 6.381 0.098 -1.489 0.00 0.00 +0.055 C ATOM 22 C LIG 1 6.541 -0.124 0.989 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 12 23 ATOM 23 C LIG 1 -1.339 0.209 1.639 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 C LIG 1 -2.307 -0.624 0.736 0.00 0.00 +0.238 C ATOM 25 N LIG 1 -2.151 -0.536 -0.632 0.00 0.00 -0.311 N ATOM 26 H LIG 1 -1.312 -0.108 -1.002 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -3.234 -1.266 1.236 0.00 0.00 -0.273 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.936 -1.343 -1.556 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -3.024 -0.654 -2.927 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -3.238 -1.625 -4.090 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -3.979 -2.881 -3.655 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.212 -3.648 -2.576 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -2.353 -2.753 -1.680 0.00 0.00 +0.022 C ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 N LIG 1 -1.826 1.502 2.156 0.00 0.00 -0.284 N ATOM 35 C LIG 1 -1.050 2.201 3.070 0.00 0.00 +0.329 C ATOM 36 O LIG 1 -1.411 3.166 3.733 0.00 0.00 -0.279 OA BRANCH 34 37 ATOM 37 C LIG 1 -3.258 1.810 2.130 0.00 0.00 +0.143 C BRANCH 37 38 ATOM 38 C LIG 1 -3.664 2.592 0.906 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -4.425 2.000 -0.111 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -4.785 2.731 -1.244 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.396 4.063 -1.369 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.651 4.669 -0.359 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.289 3.938 0.774 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 23 34 ENDBRANCH 12 23 TORSDOF 11