REMARK Name = BDB000074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.094 0.939 -0.229 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.326 -0.216 -0.043 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.043 0.223 0.057 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.317 -0.327 0.229 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.101 0.958 0.255 0.00 0.00 -0.247 N ATOM 6 C LIG 1 1.269 2.100 0.050 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.580 3.278 -0.013 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.068 1.572 -0.057 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.324 2.026 -0.260 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.486 1.002 0.445 0.00 0.00 +0.119 A ATOM 11 C LIG 1 4.231 -0.195 0.978 0.00 0.00 +0.278 A ATOM 12 O LIG 1 3.630 -1.110 1.543 0.00 0.00 -0.265 OA ATOM 13 N LIG 1 5.609 -0.187 0.845 0.00 0.00 -0.262 N ATOM 14 C LIG 1 6.332 -1.381 1.237 0.00 0.00 +0.157 C ATOM 15 C LIG 1 6.352 0.971 0.658 0.00 0.00 +0.332 A ATOM 16 O LIG 1 7.579 0.989 0.765 0.00 0.00 -0.246 OA ATOM 17 N LIG 1 5.612 2.107 0.358 0.00 0.00 -0.302 N ATOM 18 C LIG 1 6.309 3.362 0.099 0.00 0.00 +0.153 C ATOM 19 C LIG 1 4.242 2.083 0.208 0.00 0.00 +0.119 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 1.712 -1.241 -0.924 0.00 0.00 -0.021 A ATOM 21 C LIG 1 2.008 -2.592 -0.672 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.359 -3.455 -1.713 0.00 0.00 +0.020 A ATOM 23 C LIG 1 2.415 -2.977 -3.019 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 2.844 -4.040 -4.301 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 2.126 -1.643 -3.293 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.777 -0.779 -2.252 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 -6.207 1.143 -0.832 0.00 0.00 +0.321 A ATOM 28 N LIG 1 -5.789 1.063 0.440 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 -4.453 1.008 0.620 0.00 0.00 +0.231 A ATOM 30 C LIG 1 -3.534 0.990 -0.414 0.00 0.00 +0.097 A ATOM 31 C LIG 1 -4.087 1.106 -1.671 0.00 0.00 +0.133 A ATOM 32 N LIG 1 -5.413 1.162 -1.911 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 -8.364 1.277 0.052 0.00 0.00 +0.280 C ATOM 34 O LIG 1 -7.554 1.191 -1.112 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 -3.961 0.919 1.911 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 -4.950 1.135 2.913 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.730 -1.618 -0.033 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -2.715 -1.978 1.076 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -2.212 -2.097 -1.402 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6