REMARK Name = BDB006118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.450 -0.472 0.499 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -2.925 -0.124 1.880 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -1.896 0.408 2.698 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.943 0.786 3.858 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.721 0.385 1.857 0.00 0.00 +0.153 A ATOM 6 N LIG 1 0.550 0.729 2.022 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 1.098 0.434 0.818 0.00 0.00 -0.265 N ATOM 8 C LIG 1 0.206 -0.143 -0.081 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.000 -0.121 0.590 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.811 -1.552 -2.080 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.656 -0.088 -1.760 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -3.050 0.423 -0.585 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -3.032 1.832 -0.415 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.575 2.700 -1.364 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.160 2.183 -2.507 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.837 3.241 -3.682 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.207 0.806 -2.703 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -4.284 -0.295 2.291 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -5.166 -1.154 1.614 0.00 0.00 +0.163 A ATOM 20 F LIG 1 -4.723 -1.919 0.606 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -6.502 -1.288 2.006 0.00 0.00 +0.078 A ATOM 22 CL LIG 1 -7.558 -2.352 1.155 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -6.992 -0.573 3.094 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -6.135 0.272 3.791 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -4.798 0.406 3.394 0.00 0.00 +0.026 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 0.617 -0.632 -1.443 0.00 0.00 +0.032 C ATOM 27 C LIG 1 0.091 -2.037 -1.726 0.00 0.00 +0.014 C ATOM 28 C LIG 1 0.202 0.349 -2.537 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 2.506 0.729 0.620 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 C LIG 1 3.384 -0.436 1.060 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 N LIG 1 4.761 -0.263 0.632 0.00 0.00 -0.232 N ATOM 32 C LIG 1 5.204 -0.567 -0.626 0.00 0.00 +0.254 C ATOM 33 O LIG 1 4.576 -1.020 -1.563 0.00 0.00 -0.270 OA ATOM 34 C LIG 1 6.617 -0.196 -0.671 0.00 0.00 +0.049 A ATOM 35 C LIG 1 6.940 0.359 0.555 0.00 0.00 +0.049 A ATOM 36 C LIG 1 8.209 0.828 0.834 0.00 0.00 +0.014 A ATOM 37 C LIG 1 9.166 0.718 -0.179 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.836 0.153 -1.429 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.543 -0.312 -1.688 0.00 0.00 +0.014 A ATOM 40 C LIG 1 5.734 0.339 1.381 0.00 0.00 +0.254 C ATOM 41 O LIG 1 5.660 0.808 2.500 0.00 0.00 -0.270 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 6