REMARK Name = BDB047203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.649 -0.886 -0.324 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.229 0.630 -0.039 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.533 1.411 0.359 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.415 0.791 1.447 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.253 -0.711 1.569 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.957 -1.275 0.264 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.761 -2.179 -0.426 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.441 -2.738 -1.467 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.169 0.744 1.110 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.200 0.637 0.860 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.844 0.547 -0.455 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.238 -0.062 -0.357 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.160 0.817 0.502 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.385 1.515 1.633 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.117 0.747 2.002 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.567 0.906 2.276 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.199 0.045 1.127 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.296 -0.112 0.311 0.00 0.00 +0.216 A ATOM 19 N LIG 1 6.108 -0.654 -0.908 0.00 0.00 -0.201 NA ATOM 20 C LIG 1 7.221 -0.857 -1.638 0.00 0.00 +0.133 A ATOM 21 CL LIG 1 6.948 -1.590 -3.170 0.00 0.00 -0.062 Cl ATOM 22 C LIG 1 8.507 -0.543 -1.216 0.00 0.00 +0.040 A ATOM 23 C LIG 1 8.665 0.002 0.055 0.00 0.00 +0.008 A ATOM 24 C LIG 1 7.539 0.213 0.841 0.00 0.00 +0.067 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -5.099 -2.490 0.086 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -5.445 -3.770 0.528 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -6.771 -3.987 0.931 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -7.680 -2.936 0.862 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -7.361 -1.699 0.424 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -6.080 -1.507 0.027 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -4.449 -4.891 0.532 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -4.263 -5.443 -0.690 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.842 -5.922 1.337 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.224 -4.527 0.996 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -0.601 -2.016 -0.128 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 0.726 -3.572 1.354 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -0.384 -2.526 1.300 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -0.795 1.143 -1.321 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -0.606 2.470 -1.573 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -0.257 3.450 -0.646 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.047 4.771 -1.066 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -0.179 5.130 -2.416 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -0.524 4.138 -3.344 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -0.724 2.820 -2.924 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 0.060 6.557 -2.845 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -0.792 7.433 -2.246 0.00 0.00 -0.166 F ATOM 47 F LIG 1 1.315 6.988 -2.536 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -0.083 6.755 -4.185 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10