REMARK Name = BDB016829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.139 -0.718 -0.522 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.260 -0.079 0.516 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.064 -0.326 -0.095 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.977 -0.930 -1.309 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -2.194 -1.144 -1.856 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -3.050 -0.672 -0.959 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -2.389 -0.182 0.177 0.00 0.00 -0.323 N ATOM 8 C LIG 1 0.400 -1.194 -1.644 0.00 0.00 +0.272 C ATOM 9 O LIG 1 0.789 -1.740 -2.664 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 4.543 -0.768 1.112 0.00 0.00 +0.151 A ATOM 11 C LIG 1 5.354 -1.153 0.029 0.00 0.00 +0.154 A ATOM 12 N LIG 1 6.705 -1.371 -0.085 0.00 0.00 -0.126 NA ATOM 13 N LIG 1 6.969 -1.729 -1.334 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 5.806 -1.732 -2.006 0.00 0.00 -0.247 N ATOM 15 C LIG 1 5.787 -2.097 -3.398 0.00 0.00 +0.175 C ATOM 16 C LIG 1 4.753 -1.385 -1.203 0.00 0.00 +0.094 A ATOM 17 C LIG 1 3.372 -1.255 -1.424 0.00 0.00 +0.053 A ATOM 18 C LIG 1 2.552 -0.868 -0.351 0.00 0.00 +0.043 A ATOM 19 C LIG 1 3.156 -0.636 0.896 0.00 0.00 +0.071 A BRANCH 10 21 ATOM 20 C LIG 1 6.341 -0.598 2.663 0.00 0.00 +0.277 C ATOM 21 O LIG 1 4.942 -0.501 2.417 0.00 0.00 -0.493 OA ENDBRANCH 10 21 ENDBRANCH 1 18 BRANCH 2 22 ATOM 22 C LIG 1 0.560 1.401 0.703 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.577 2.294 -0.385 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.852 3.651 -0.194 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.117 4.130 1.085 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 1.453 5.800 1.321 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 1.109 3.265 2.176 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.832 1.908 1.986 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 -4.471 -0.660 -1.044 0.00 0.00 -0.005 C ATOM 30 C LIG 1 -5.334 -1.856 -0.710 0.00 0.00 +0.066 C ATOM 31 C LIG 1 -6.726 -1.727 -1.323 0.00 0.00 +0.165 C ATOM 32 O LIG 1 -7.261 -0.436 -1.026 0.00 0.00 -0.375 OA ATOM 33 C LIG 1 -6.536 0.596 -1.702 0.00 0.00 +0.187 C ATOM 34 C LIG 1 -5.054 0.454 -1.530 0.00 0.00 +0.008 C ENDBRANCH 6 29 BRANCH 7 35 ATOM 35 C LIG 1 -3.021 0.337 1.387 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -3.049 1.864 1.409 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -2.425 -0.237 2.673 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 5