REMARK Name = BDB016831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.675 -0.992 0.031 0.00 0.00 -0.253 N ATOM 2 C LIG 1 -0.905 0.276 -0.214 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.474 -0.237 -0.073 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.512 -1.556 0.253 0.00 0.00 +0.150 A ATOM 5 N LIG 1 1.777 -2.014 0.376 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 2.539 -0.958 0.120 0.00 0.00 +0.139 A ATOM 7 N LIG 1 1.767 0.167 -0.209 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -0.823 -2.094 0.338 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.103 -3.256 0.585 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -5.211 -2.311 0.284 0.00 0.00 +0.151 A ATOM 11 C LIG 1 -5.915 -1.245 -0.301 0.00 0.00 +0.154 A ATOM 12 N LIG 1 -7.257 -1.068 -0.531 0.00 0.00 -0.126 NA ATOM 13 N LIG 1 -7.427 0.108 -1.121 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 -6.214 0.669 -1.253 0.00 0.00 -0.247 N ATOM 15 C LIG 1 -6.104 1.970 -1.858 0.00 0.00 +0.175 C ATOM 16 C LIG 1 -5.219 -0.136 -0.766 0.00 0.00 +0.094 A ATOM 17 C LIG 1 -3.823 -0.020 -0.687 0.00 0.00 +0.053 A ATOM 18 C LIG 1 -3.100 -1.069 -0.090 0.00 0.00 +0.043 A ATOM 19 C LIG 1 -3.810 -2.187 0.389 0.00 0.00 +0.071 A BRANCH 10 21 ATOM 20 C LIG 1 -5.227 -4.606 0.897 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -5.934 -3.380 0.744 0.00 0.00 -0.493 OA ENDBRANCH 10 21 ENDBRANCH 1 18 BRANCH 2 22 ATOM 22 C LIG 1 -1.242 1.370 0.787 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.600 2.653 0.335 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.914 3.669 1.243 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.875 3.413 2.611 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.258 4.666 3.724 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.524 2.151 3.080 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.210 1.135 2.174 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 3.963 -0.896 0.107 0.00 0.00 +0.005 C ATOM 30 C LIG 1 4.789 -1.332 -1.092 0.00 0.00 +0.122 C ATOM 31 N LIG 1 6.160 -0.782 -1.099 0.00 0.00 -0.301 NA ATOM 32 C LIG 1 6.932 -1.365 -2.196 0.00 0.00 +0.105 C ATOM 33 C LIG 1 6.806 -1.055 0.194 0.00 0.00 +0.088 C ATOM 34 C LIG 1 6.061 -0.352 1.341 0.00 0.00 +0.043 C ATOM 35 C LIG 1 4.566 -0.449 1.228 0.00 0.00 -0.017 C ENDBRANCH 6 29 BRANCH 7 36 ATOM 36 C LIG 1 2.279 1.465 -0.641 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.582 2.000 -1.892 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.277 2.490 0.492 0.00 0.00 +0.030 C ENDBRANCH 7 36 TORSDOF 5