REMARK Name = BDB061367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.483 -0.592 0.314 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -1.169 -0.862 0.385 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.313 0.158 0.479 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.672 1.442 0.469 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.978 1.725 0.384 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -2.920 0.719 0.293 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.912 -4.130 0.931 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -4.997 -2.865 1.690 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -4.679 -1.570 0.901 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.382 -1.650 0.205 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -2.796 -2.996 0.098 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -3.916 -4.027 -0.163 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -7.109 -5.146 1.498 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -6.203 -4.589 0.406 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.027 -0.203 0.568 0.00 0.00 -0.309 N ATOM 16 H LIG 1 1.064 -1.147 0.200 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 1.968 0.754 0.007 0.00 0.00 +0.092 C ATOM 18 C LIG 1 3.320 0.096 -0.319 0.00 0.00 +0.130 C ATOM 19 N LIG 1 4.301 1.165 -0.178 0.00 0.00 -0.296 N ATOM 20 C LIG 1 5.650 1.123 -0.459 0.00 0.00 +0.249 C ATOM 21 O LIG 1 6.429 2.033 -0.191 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 3.711 2.320 0.475 0.00 0.00 +0.110 C ATOM 23 C LIG 1 2.385 1.818 1.026 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 6.206 -0.096 -1.060 0.00 0.00 +0.073 A ATOM 25 C LIG 1 5.880 -0.463 -2.364 0.00 0.00 +0.136 A ATOM 26 F LIG 1 5.021 0.267 -3.091 0.00 0.00 -0.205 F ATOM 27 C LIG 1 6.442 -1.601 -2.936 0.00 0.00 +0.040 A ATOM 28 C LIG 1 7.348 -2.368 -2.200 0.00 0.00 +0.023 A ATOM 29 C LIG 1 7.691 -1.984 -0.901 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 8.816 -2.927 -0.005 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 7.130 -0.846 -0.326 0.00 0.00 +0.036 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 32 ATOM 32 N LIG 1 -2.429 3.063 0.325 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -3.269 3.196 0.875 0.00 0.00 +0.155 HD BRANCH 32 34 ATOM 34 C LIG 1 -1.714 4.197 0.175 0.00 0.00 +0.146 A ATOM 35 N LIG 1 -2.165 5.385 0.589 0.00 0.00 -0.158 NA ATOM 36 N LIG 1 -1.189 6.244 0.256 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -1.311 7.223 0.493 0.00 0.00 +0.189 HD ATOM 38 C LIG 1 -0.135 5.658 -0.387 0.00 0.00 +0.035 A ATOM 39 C LIG 1 1.041 6.423 -0.852 0.00 0.00 +0.065 C ATOM 40 C LIG 1 -0.459 4.322 -0.464 0.00 0.00 +0.068 A ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7