REMARK Name = BDB006744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.288 -1.817 -1.163 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.920 -2.592 -0.971 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -1.778 -0.716 -1.836 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -1.153 0.304 -2.118 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.278 -0.857 -2.198 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -4.149 -0.815 -0.927 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -5.289 0.224 -1.220 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -4.535 1.198 -2.201 0.00 0.00 +0.080 C ATOM 9 N LIG 1 -3.704 0.284 -3.034 0.00 0.00 -0.300 NA ATOM 10 H LIG 1 -2.868 0.782 -3.368 0.00 0.00 +0.123 HD BRANCH 7 11 ATOM 11 C LIG 1 -5.716 0.813 0.143 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -6.843 0.330 0.839 0.00 0.00 +0.130 A ATOM 13 F LIG 1 -7.576 -0.671 0.337 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -7.230 0.832 2.081 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -6.471 1.824 2.683 0.00 0.00 +0.044 A ATOM 16 CL LIG 1 -6.932 2.452 4.215 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.324 2.298 2.056 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.943 1.787 0.807 0.00 0.00 +0.009 A ENDBRANCH 7 11 BRANCH 6 19 ATOM 19 C LIG 1 -4.547 -2.178 -0.379 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -4.365 -2.452 0.987 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -3.852 -1.496 1.781 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -4.687 -3.697 1.529 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -4.409 -4.025 3.194 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -5.216 -4.694 0.714 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -5.415 -4.440 -0.642 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -5.081 -3.194 -1.185 0.00 0.00 +0.007 A ENDBRANCH 6 19 BRANCH 7 27 ATOM 27 C LIG 1 -6.409 -0.399 -1.981 0.00 0.00 +0.076 C ATOM 28 N LIG 1 -7.266 -0.888 -2.596 0.00 0.00 -0.196 NA ENDBRANCH 7 27 BRANCH 8 29 ATOM 29 C LIG 1 -5.319 2.068 -3.222 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -6.084 3.346 -2.778 0.00 0.00 -0.036 C ATOM 31 C LIG 1 -5.192 4.290 -1.957 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -7.371 3.026 -2.004 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -6.507 4.100 -4.063 0.00 0.00 +0.010 C ENDBRANCH 29 30 ENDBRANCH 8 29 ENDBRANCH 3 5 BRANCH 1 37 ATOM 34 C LIG 1 2.444 -2.471 0.680 0.00 0.00 +0.063 A ATOM 35 C LIG 1 1.400 -3.396 0.812 0.00 0.00 +0.062 A ATOM 36 C LIG 1 0.172 -3.162 0.188 0.00 0.00 +0.142 A ATOM 37 C LIG 1 -0.013 -1.994 -0.585 0.00 0.00 +0.076 A ATOM 38 C LIG 1 1.035 -1.082 -0.725 0.00 0.00 +0.028 A ATOM 39 C LIG 1 2.259 -1.318 -0.093 0.00 0.00 +0.017 A BRANCH 36 40 ATOM 40 O LIG 1 -0.923 -3.995 0.264 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -0.843 -5.085 1.180 0.00 0.00 +0.277 C ENDBRANCH 36 40 BRANCH 34 42 ATOM 42 C LIG 1 3.718 -2.744 1.397 0.00 0.00 +0.342 C ATOM 43 O LIG 1 3.829 -3.598 2.263 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 4.697 -1.930 0.947 0.00 0.00 -0.421 OA BRANCH 44 45 ATOM 45 C LIG 1 5.942 -2.001 1.664 0.00 0.00 +0.369 C ATOM 46 C LIG 1 6.750 -3.210 1.206 0.00 0.00 +0.100 C BRANCH 45 47 ATOM 47 O LIG 1 6.696 -0.828 1.317 0.00 0.00 -0.411 OA BRANCH 47 49 ATOM 48 N LIG 1 8.154 0.825 1.874 0.00 0.00 -0.263 N ATOM 49 C LIG 1 7.453 -0.288 2.304 0.00 0.00 +0.406 C ATOM 50 O LIG 1 7.516 -0.733 3.446 0.00 0.00 -0.226 OA BRANCH 48 51 ATOM 51 C LIG 1 8.960 1.573 2.838 0.00 0.00 +0.139 C BRANCH 51 52 ATOM 52 C LIG 1 8.133 2.620 3.603 0.00 0.00 +0.178 C BRANCH 52 54 ATOM 53 C LIG 1 8.705 4.715 2.627 0.00 0.00 +0.194 C ATOM 54 O LIG 1 7.716 3.702 2.760 0.00 0.00 -0.381 OA ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 48 51 BRANCH 48 55 ATOM 55 C LIG 1 8.030 1.356 0.514 0.00 0.00 +0.139 C BRANCH 55 56 ATOM 56 C LIG 1 8.933 0.612 -0.477 0.00 0.00 +0.178 C BRANCH 56 57 ATOM 57 O LIG 1 8.856 1.172 -1.790 0.00 0.00 -0.381 OA ATOM 58 C LIG 1 7.749 0.680 -2.535 0.00 0.00 +0.194 C ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 48 55 ENDBRANCH 47 49 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 34 42 ENDBRANCH 1 37 TORSDOF 19