REMARK Name = BDB019622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 -0.077 1.052 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.114 1.267 1.107 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.111 1.677 0.559 0.00 0.00 -0.017 A ATOM 4 C LIG 1 1.943 0.716 -0.038 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.568 -0.634 -0.098 0.00 0.00 -0.029 A ATOM 6 C LIG 1 0.344 -1.023 0.464 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.523 3.086 0.624 0.00 0.00 -0.015 A ATOM 8 C LIG 1 1.339 3.973 -0.460 0.00 0.00 -0.040 A ATOM 9 C LIG 1 0.706 3.525 -1.750 0.00 0.00 +0.044 C ATOM 10 C LIG 1 1.772 5.303 -0.340 0.00 0.00 +0.042 A ATOM 11 C LIG 1 2.364 5.748 0.838 0.00 0.00 +0.127 A ATOM 12 F LIG 1 2.771 7.024 0.914 0.00 0.00 -0.205 F ATOM 13 C LIG 1 2.537 4.898 1.927 0.00 0.00 -0.015 A ATOM 14 C LIG 1 3.204 5.390 3.175 0.00 0.00 +0.047 C ATOM 15 C LIG 1 2.124 3.565 1.806 0.00 0.00 +0.015 A ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 -2.820 0.378 1.652 0.00 0.00 -0.306 N ATOM 17 H LIG 1 -2.751 1.200 1.068 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -1.796 -0.543 1.626 0.00 0.00 +0.244 C ATOM 19 O LIG 1 -1.919 -1.700 2.012 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 -4.171 -0.025 1.988 0.00 0.00 +0.160 C BRANCH 20 23 ATOM 21 C LIG 1 -5.712 -2.004 -0.858 0.00 0.00 +0.123 A ATOM 22 C LIG 1 -5.018 -1.706 0.313 0.00 0.00 +0.070 A ATOM 23 C LIG 1 -4.954 -0.385 0.747 0.00 0.00 +0.062 A ATOM 24 N LIG 1 -5.522 0.636 0.055 0.00 0.00 -0.258 NA ATOM 25 C LIG 1 -6.190 0.317 -1.074 0.00 0.00 +0.114 A ATOM 26 C LIG 1 -6.314 -0.972 -1.566 0.00 0.00 +0.065 A BRANCH 21 28 ATOM 27 C LIG 1 -6.402 -3.681 -2.396 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -5.723 -3.328 -1.198 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 29 ATOM 29 C LIG 1 2.483 -1.662 -0.718 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 N LIG 1 3.184 -2.373 0.331 0.00 0.00 -0.313 N ATOM 31 H LIG 1 3.494 -1.776 1.086 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 4.075 -3.337 0.015 0.00 0.00 +0.176 C ATOM 33 N LIG 1 4.783 -3.799 1.078 0.00 0.00 -0.316 N ATOM 34 H LIG 1 4.218 -3.911 1.912 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.457 -5.003 0.636 0.00 0.00 +0.127 C ATOM 36 C LIG 1 5.370 -4.861 -0.886 0.00 0.00 +0.163 C ATOM 37 N LIG 1 4.292 -3.868 -1.150 0.00 0.00 -0.255 NA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8