REMARK Name = BDB051589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.572 0.685 -0.855 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -0.968 1.068 -0.145 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.187 0.968 -2.142 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.184 1.076 -2.320 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.183 0.615 -1.347 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.458 0.096 -2.029 0.00 0.00 +0.040 C ATOM 7 C LIG 1 3.082 1.210 -2.896 0.00 0.00 +0.009 C ATOM 8 C LIG 1 2.045 2.133 -3.540 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.668 1.490 -3.633 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.994 1.115 -3.056 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.994 0.555 -0.494 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.650 1.964 -0.437 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -5.358 1.839 -2.149 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -5.090 2.022 -0.724 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -5.433 2.945 -0.459 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.059 -0.246 0.827 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.403 -0.806 1.336 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.268 -1.441 0.241 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.542 -2.057 0.818 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.333 -1.044 1.639 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.478 -0.428 2.742 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.199 0.197 2.185 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.499 -0.467 -1.030 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 3.025 -1.760 -0.385 0.00 0.00 -0.014 A ATOM 25 C LIG 1 2.434 -1.784 0.890 0.00 0.00 +0.026 A ATOM 26 C LIG 1 1.991 -2.987 1.448 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 1.265 -2.983 3.008 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 2.128 -4.182 0.753 0.00 0.00 +0.058 A ATOM 29 C LIG 1 2.711 -4.162 -0.506 0.00 0.00 +0.125 A ATOM 30 F LIG 1 2.848 -5.307 -1.186 0.00 0.00 -0.205 F ATOM 31 C LIG 1 3.156 -2.973 -1.079 0.00 0.00 +0.044 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 3.767 0.522 -0.028 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 5.155 0.735 0.244 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 5.795 -0.410 1.038 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 7.184 -0.157 1.361 0.00 0.00 -0.279 N ATOM 36 H LIG 1 7.918 -0.561 0.793 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 7.635 0.643 2.368 0.00 0.00 +0.400 C ATOM 38 O LIG 1 8.829 0.832 2.553 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 6.631 1.186 3.099 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 7.077 2.026 4.163 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 12