REMARK Name = BDB027012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.659 0.760 -1.392 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 -0.514 1.020 -0.192 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.772 0.788 0.481 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.943 0.170 -0.078 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.930 0.161 0.906 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.212 -0.373 0.697 0.00 0.00 +0.036 A ATOM 7 C LIG 1 4.529 -0.927 -0.559 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.533 -0.931 -1.550 0.00 0.00 +0.011 A ATOM 9 N LIG 1 2.390 0.745 2.026 0.00 0.00 -0.360 N ATOM 10 H LIG 1 2.884 0.876 2.898 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.257 -0.391 -1.331 0.00 0.00 +0.011 A ATOM 12 C LIG 1 1.096 1.125 1.785 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 5.863 -1.500 -0.840 0.00 0.00 +0.071 A ATOM 14 N LIG 1 5.883 -2.577 -1.667 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 7.080 -3.137 -1.951 0.00 0.00 +0.111 A ATOM 16 C LIG 1 8.284 -2.675 -1.454 0.00 0.00 +0.020 A ATOM 17 C LIG 1 8.261 -1.568 -0.617 0.00 0.00 +0.004 A ATOM 18 C LIG 1 7.040 -0.972 -0.305 0.00 0.00 +0.028 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 -1.696 1.609 0.631 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 -1.570 3.117 0.811 0.00 0.00 -0.023 A ATOM 21 C LIG 1 -1.898 3.699 2.047 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -1.797 5.078 2.236 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.379 5.896 1.189 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.071 5.338 -0.049 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.172 3.959 -0.241 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 -2.999 1.306 -0.020 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 -2.881 1.503 -1.018 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.378 -0.101 0.146 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -4.686 -0.391 -0.604 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -5.115 -1.830 -0.438 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -4.597 -2.825 -1.279 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.978 -4.159 -1.114 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.876 -4.502 -0.106 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -6.346 -6.145 0.099 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -6.395 -3.524 0.740 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.013 -2.190 0.576 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8