REMARK Name = BDB038207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.982 -2.407 -0.777 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.723 -3.042 -0.411 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.023 -2.239 0.680 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.318 -0.835 0.154 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.850 -0.225 -0.654 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.159 -0.991 -0.468 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.410 -2.812 -3.403 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.950 -3.934 -4.067 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.719 -4.596 -5.455 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.829 -4.523 -3.533 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.175 -4.054 -2.449 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.642 -2.932 -1.880 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.756 -2.325 -2.324 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.617 -2.207 -3.813 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.647 -2.040 -4.815 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.691 -0.670 1.258 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.711 0.234 0.624 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.521 0.796 1.372 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.695 0.389 -0.773 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.668 -0.229 -1.570 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.668 -0.979 -0.929 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.642 -1.601 -1.665 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.575 -1.510 -3.056 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.577 -0.777 -3.697 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -8.594 -0.138 -2.964 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.713 -1.202 0.510 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -10.811 1.173 -1.356 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.373 2.483 -2.020 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -11.769 0.331 -2.206 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -8.860 -0.921 2.607 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -7.698 -0.808 3.422 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -7.998 2.962 3.809 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -8.270 1.547 3.710 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -9.165 1.263 3.304 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -7.236 0.636 3.640 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -6.050 0.926 3.793 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.801 0.080 1.310 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.501 1.259 0.775 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 2.896 0.929 0.430 0.00 0.00 +0.092 C ATOM 40 C LIG 1 3.410 1.643 1.711 0.00 0.00 -0.001 C ATOM 41 C LIG 1 3.837 0.703 2.859 0.00 0.00 +0.028 C ATOM 42 C LIG 1 5.247 1.036 3.342 0.00 0.00 +0.106 C ATOM 43 N LIG 1 6.158 1.097 2.196 0.00 0.00 -0.328 N ATOM 44 C LIG 1 5.825 2.094 1.157 0.00 0.00 +0.106 C ATOM 45 C LIG 1 4.453 2.735 1.418 0.00 0.00 +0.028 C ATOM 46 C LIG 1 1.951 2.161 1.851 0.00 0.00 +0.092 C BRANCH 43 47 ATOM 47 C LIG 1 6.983 0.018 1.849 0.00 0.00 +0.066 A ATOM 48 C LIG 1 8.046 0.141 0.914 0.00 0.00 +0.156 A ATOM 49 F LIG 1 8.276 1.340 0.339 0.00 0.00 -0.203 F ATOM 50 C LIG 1 8.877 -0.941 0.573 0.00 0.00 +0.074 A ATOM 51 C LIG 1 8.661 -2.188 1.178 0.00 0.00 +0.016 A ATOM 52 C LIG 1 7.637 -2.345 2.104 0.00 0.00 +0.003 A ATOM 53 C LIG 1 6.815 -1.259 2.428 0.00 0.00 +0.026 A BRANCH 50 54 ATOM 54 C LIG 1 9.988 -0.844 -0.419 0.00 0.00 +0.247 C ATOM 55 N LIG 1 10.299 0.396 -0.935 0.00 0.00 -0.300 N ATOM 56 H LIG 1 9.634 1.146 -0.765 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 10.585 -1.859 -0.768 0.00 0.00 -0.270 OA BRANCH 55 58 ATOM 58 C LIG 1 11.190 0.522 -2.081 0.00 0.00 +0.160 C ATOM 59 C LIG 1 11.009 1.915 -2.690 0.00 0.00 +0.240 C ATOM 60 O LIG 1 9.985 2.247 -3.290 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 11.978 2.844 -2.412 0.00 0.00 -0.255 N ATOM 62 H LIG 1 11.826 3.768 -2.798 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 13.040 2.724 -1.553 0.00 0.00 +0.219 C ATOM 64 O LIG 1 13.761 3.689 -1.303 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 13.239 1.378 -0.896 0.00 0.00 +0.098 C ATOM 66 C LIG 1 12.660 0.260 -1.746 0.00 0.00 +0.041 C ENDBRANCH 55 58 ENDBRANCH 50 54 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12