REMARK Name = BDB058586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.812 0.742 1.023 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 1.272 2.107 1.096 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.234 2.198 0.838 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -1.008 1.254 1.770 0.00 0.00 +0.021 C ATOM 5 C LIG 1 -0.432 -0.168 1.701 0.00 0.00 +0.023 C ATOM 6 C LIG 1 1.081 -0.152 1.934 0.00 0.00 +0.085 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.502 1.280 1.498 0.00 0.00 -0.043 A ATOM 8 C LIG 1 -3.384 1.721 2.494 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -4.768 1.764 2.267 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -5.272 1.341 1.027 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -4.419 0.884 0.016 0.00 0.00 -0.045 A ATOM 12 C LIG 1 -3.036 0.870 0.266 0.00 0.00 +0.007 A BRANCH 9 13 ATOM 13 C LIG 1 -5.707 2.221 3.356 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -6.101 1.201 4.168 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.854 2.782 2.878 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.155 3.159 4.178 0.00 0.00 -0.166 F ENDBRANCH 9 13 BRANCH 11 17 ATOM 17 C LIG 1 -4.903 0.440 -1.350 0.00 0.00 +0.050 C BRANCH 17 18 ATOM 18 C LIG 1 -6.416 0.216 -1.566 0.00 0.00 +0.089 C BRANCH 18 19 ATOM 19 N LIG 1 -7.022 -0.811 -0.705 0.00 0.00 -0.298 NA ATOM 20 C LIG 1 -8.497 -0.703 -0.716 0.00 0.00 +0.112 C ATOM 21 C LIG 1 -9.163 -1.997 -0.226 0.00 0.00 +0.175 C ATOM 22 O LIG 1 -8.903 -3.112 -1.090 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 -7.656 -3.002 -1.789 0.00 0.00 +0.175 C ATOM 24 C LIG 1 -6.597 -2.190 -1.024 0.00 0.00 +0.112 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 C LIG 1 1.887 0.193 -0.345 0.00 0.00 +0.089 C BRANCH 25 26 ATOM 26 C LIG 1 2.941 0.854 -1.256 0.00 0.00 +0.053 C BRANCH 26 30 ATOM 27 N LIG 1 6.485 -0.102 -0.822 0.00 0.00 -0.220 N ATOM 28 N LIG 1 6.292 0.553 0.351 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 5.019 0.947 0.323 0.00 0.00 +0.138 A ATOM 30 C LIG 1 4.352 0.576 -0.860 0.00 0.00 -0.008 A ATOM 31 C LIG 1 5.319 -0.096 -1.575 0.00 0.00 +0.120 A BRANCH 27 36 ATOM 32 O LIG 1 12.266 -1.871 -0.568 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 11.239 -1.336 -0.165 0.00 0.00 +0.259 A ATOM 34 C LIG 1 9.999 -1.324 -0.964 0.00 0.00 +0.070 A ATOM 35 C LIG 1 8.869 -0.688 -0.427 0.00 0.00 +0.122 A ATOM 36 C LIG 1 7.721 -0.711 -1.233 0.00 0.00 +0.180 A ATOM 37 N LIG 1 7.694 -1.316 -2.471 0.00 0.00 -0.234 NA ATOM 38 C LIG 1 8.815 -1.908 -2.926 0.00 0.00 +0.114 A ATOM 39 N LIG 1 8.935 -0.081 0.844 0.00 0.00 -0.233 NA ATOM 40 C LIG 1 10.037 -0.118 1.504 0.00 0.00 +0.200 A ATOM 41 C LIG 1 9.989 -1.940 -2.215 0.00 0.00 +0.035 A ATOM 42 N LIG 1 11.172 -0.716 1.052 0.00 0.00 -0.313 N ATOM 43 H LIG 1 12.014 -0.717 1.609 0.00 0.00 +0.170 HD ENDBRANCH 27 36 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9