REMARK Name = BDB006226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.052 -0.926 0.851 0.00 0.00 -0.251 N ATOM 2 C LIG 1 1.375 -0.354 -0.345 0.00 0.00 +0.146 C ATOM 3 C LIG 1 -0.043 -0.344 0.098 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -0.143 -0.886 1.372 0.00 0.00 +0.154 A ATOM 5 N LIG 1 -1.372 -0.850 1.865 0.00 0.00 -0.161 NA ATOM 6 N LIG 1 -2.125 -0.423 0.799 0.00 0.00 -0.232 N ATOM 7 C LIG 1 -1.317 0.064 -0.249 0.00 0.00 +0.054 A ATOM 8 C LIG 1 1.149 -1.300 1.877 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.358 -1.904 2.918 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.777 1.079 -0.655 0.00 0.00 -0.019 A ATOM 11 C LIG 1 2.063 1.498 -1.978 0.00 0.00 -0.044 A ATOM 12 C LIG 1 1.989 0.560 -3.154 0.00 0.00 +0.044 C ATOM 13 C LIG 1 2.447 2.831 -2.216 0.00 0.00 +0.023 A ATOM 14 C LIG 1 2.540 3.745 -1.168 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.006 5.369 -1.489 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 2.260 3.350 0.132 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.884 2.030 0.386 0.00 0.00 +0.007 A ENDBRANCH 2 10 BRANCH 1 19 ATOM 18 C LIG 1 4.183 -0.897 2.113 0.00 0.00 +0.160 A ATOM 19 C LIG 1 3.466 -1.080 0.919 0.00 0.00 +0.084 A ATOM 20 C LIG 1 4.182 -1.403 -0.237 0.00 0.00 +0.067 A ATOM 21 C LIG 1 5.553 -1.573 -0.142 0.00 0.00 +0.131 A ATOM 22 CL LIG 1 6.478 -2.001 -1.522 0.00 0.00 -0.062 Cl ATOM 23 N LIG 1 6.266 -1.430 0.988 0.00 0.00 -0.240 NA ATOM 24 C LIG 1 5.565 -1.077 2.087 0.00 0.00 +0.160 A BRANCH 18 26 ATOM 25 C LIG 1 3.875 -1.031 4.430 0.00 0.00 +0.277 C ATOM 26 O LIG 1 3.551 -0.369 3.207 0.00 0.00 -0.492 OA ENDBRANCH 18 26 ENDBRANCH 1 19 BRANCH 6 27 ATOM 27 C LIG 1 -3.534 -0.475 0.925 0.00 0.00 +0.107 A ATOM 28 C LIG 1 -4.339 -1.079 -0.052 0.00 0.00 +0.145 A ATOM 29 C LIG 1 -5.728 -1.062 0.124 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -6.297 -0.510 1.276 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.484 0.017 2.276 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.102 0.024 2.109 0.00 0.00 +0.031 A BRANCH 28 33 ATOM 33 O LIG 1 -3.708 -1.716 -1.085 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -4.483 -2.612 -1.872 0.00 0.00 +0.277 C ENDBRANCH 28 33 ENDBRANCH 6 27 BRANCH 7 35 ATOM 35 C LIG 1 -1.726 0.959 -1.395 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -2.027 0.214 -2.691 0.00 0.00 +0.014 C ATOM 37 C LIG 1 -2.810 1.981 -1.058 0.00 0.00 +0.014 C ENDBRANCH 7 35 TORSDOF 6