REMARK Name = BDB006199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.492 1.685 0.524 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.889 0.715 -0.302 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.798 0.279 0.425 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.362 -0.657 0.406 0.00 0.00 +0.146 C ATOM 5 N LIG 1 0.974 -0.390 1.745 0.00 0.00 -0.251 N ATOM 6 C LIG 1 0.247 0.562 2.502 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.467 0.991 3.624 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.839 0.958 1.633 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.867 1.784 1.742 0.00 0.00 -0.161 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -0.216 -2.060 0.247 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -0.063 -2.799 -0.953 0.00 0.00 -0.044 A ATOM 12 C LIG 1 0.684 -2.271 -2.148 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.589 -4.104 -1.037 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -1.281 -4.667 0.032 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.920 -6.259 -0.104 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.458 -3.948 1.205 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.930 -2.660 1.311 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 5 18 ATOM 18 C LIG 1 2.090 -1.133 2.238 0.00 0.00 +0.081 A ATOM 19 C LIG 1 3.070 -1.686 1.390 0.00 0.00 +0.142 A ATOM 20 C LIG 1 4.087 -2.510 1.892 0.00 0.00 +0.049 A ATOM 21 C LIG 1 4.183 -2.746 3.259 0.00 0.00 +0.024 A ATOM 22 C LIG 1 3.260 -2.160 4.117 0.00 0.00 +0.043 A ATOM 23 CL LIG 1 3.377 -2.448 5.811 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 2.226 -1.362 3.617 0.00 0.00 +0.047 A BRANCH 19 25 ATOM 25 O LIG 1 3.071 -1.413 0.044 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 4.157 -0.529 -0.298 0.00 0.00 +0.244 C BRANCH 26 27 ATOM 27 C LIG 1 3.909 0.009 -1.718 0.00 0.00 +0.124 C BRANCH 27 28 ATOM 28 N LIG 1 4.885 1.023 -2.153 0.00 0.00 -0.305 NA ATOM 29 C LIG 1 4.411 1.691 -3.369 0.00 0.00 +0.104 C ATOM 30 C LIG 1 6.210 0.442 -2.388 0.00 0.00 +0.104 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 5 18 BRANCH 1 32 ATOM 31 C LIG 1 -4.592 2.803 1.092 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -3.510 2.619 0.221 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -3.389 3.424 -0.918 0.00 0.00 +0.031 A ATOM 34 C LIG 1 -4.372 4.372 -1.211 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.473 4.522 -0.367 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.584 3.738 0.782 0.00 0.00 +0.048 A BRANCH 31 38 ATOM 37 C LIG 1 -4.537 2.699 3.390 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -4.772 1.985 2.176 0.00 0.00 -0.493 OA ENDBRANCH 31 38 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 -2.411 0.168 -1.609 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -1.834 0.875 -2.832 0.00 0.00 +0.014 C ATOM 41 C LIG 1 -3.930 0.029 -1.686 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 9