REMARK Name = BDB022266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.524 -3.514 -3.116 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.900 -2.507 -2.137 0.00 0.00 -0.311 N ATOM 3 C LIG 1 -1.960 -2.072 -1.157 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.340 -1.105 -0.209 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -1.414 -0.733 0.790 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.120 -1.270 0.854 0.00 0.00 +0.032 A ATOM 7 C LIG 1 0.245 -2.200 -0.117 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.702 -0.504 -0.254 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -4.546 -0.974 -1.181 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -0.662 -2.602 -1.103 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -4.193 -2.016 -2.168 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -5.056 -2.376 -2.968 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 0.757 -0.810 1.855 0.00 0.00 -0.313 N ATOM 14 H LIG 1 0.262 -0.492 2.687 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 2.168 -0.750 1.918 0.00 0.00 +0.054 A ATOM 16 C LIG 1 2.845 -0.824 3.148 0.00 0.00 +0.110 A ATOM 17 C LIG 1 4.234 -0.807 3.131 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 5.197 -0.885 4.559 0.00 0.00 -0.061 Cl ATOM 19 N LIG 1 4.989 -0.728 2.016 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 4.330 -0.657 0.838 0.00 0.00 +0.129 A ATOM 21 C LIG 1 2.941 -0.668 0.752 0.00 0.00 +0.057 A BRANCH 20 22 ATOM 22 C LIG 1 5.134 -0.583 -0.426 0.00 0.00 +0.265 C ATOM 23 N LIG 1 6.501 -0.422 -0.343 0.00 0.00 -0.296 N ATOM 24 C LIG 1 7.340 0.151 0.701 0.00 0.00 +0.114 C ATOM 25 C LIG 1 8.460 0.195 -0.360 0.00 0.00 +0.037 C ATOM 26 C LIG 1 7.366 0.024 -1.431 0.00 0.00 +0.114 C ATOM 27 O LIG 1 4.560 -0.680 -1.510 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 9.376 1.411 -0.424 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 C LIG 1 8.650 2.686 -0.477 0.00 0.00 +0.063 C ATOM 30 N LIG 1 8.066 3.687 -0.513 0.00 0.00 -0.197 NA ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 20 22 BRANCH 16 31 ATOM 31 C LIG 1 2.132 -0.916 4.383 0.00 0.00 +0.104 C ATOM 32 N LIG 1 1.513 -0.969 5.362 0.00 0.00 -0.191 NA ENDBRANCH 16 31 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 33 ATOM 33 N LIG 1 -3.962 0.523 0.660 0.00 0.00 -0.331 N ATOM 34 H LIG 1 -3.253 1.248 0.521 0.00 0.00 +0.147 HD BRANCH 33 35 ATOM 35 C LIG 1 -5.259 1.207 0.926 0.00 0.00 +0.086 C ATOM 36 C LIG 1 -5.003 2.205 2.078 0.00 0.00 +0.039 C ATOM 37 C LIG 1 -6.300 0.190 1.429 0.00 0.00 +0.039 C BRANCH 35 38 ATOM 38 C LIG 1 -5.732 2.029 -0.288 0.00 0.00 +0.151 A ATOM 39 N LIG 1 -4.808 2.799 -0.913 0.00 0.00 -0.238 NA ATOM 40 C LIG 1 -5.227 3.493 -1.988 0.00 0.00 +0.114 A ATOM 41 C LIG 1 -6.518 3.463 -2.455 0.00 0.00 +0.039 A ATOM 42 C LIG 1 -7.386 2.667 -1.748 0.00 0.00 +0.114 A ATOM 43 N LIG 1 -7.026 1.949 -0.667 0.00 0.00 -0.238 NA ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 8 33 TORSDOF 9