REMARK Name = BDB026221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.527 1.526 -0.303 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.169 0.157 -0.262 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.165 -0.234 -0.403 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.173 0.727 -0.584 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.804 2.079 -0.617 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.732 3.036 -0.775 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.476 2.481 -0.481 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -3.911 4.388 -1.513 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.949 2.870 -1.269 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.559 2.488 0.020 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.943 2.902 0.191 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.722 2.851 1.180 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.191 2.800 0.930 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -1.893 1.863 -0.164 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.520 2.251 -1.455 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.585 0.306 -0.716 0.00 0.00 -0.024 C ATOM 17 C LIG 1 4.141 -0.582 0.387 0.00 0.00 +0.143 C ATOM 18 N LIG 1 5.600 -0.702 0.292 0.00 0.00 -0.295 N ATOM 19 C LIG 1 6.147 -0.876 -1.052 0.00 0.00 +0.112 C ATOM 20 C LIG 1 5.745 0.304 -1.945 0.00 0.00 +0.046 C ATOM 21 C LIG 1 4.312 0.710 -1.775 0.00 0.00 -0.020 C BRANCH 18 22 ATOM 22 C LIG 1 6.134 -1.565 1.253 0.00 0.00 +0.218 A ATOM 23 N LIG 1 5.454 -1.766 2.398 0.00 0.00 -0.223 NA ATOM 24 C LIG 1 5.995 -2.582 3.322 0.00 0.00 +0.116 A ATOM 25 C LIG 1 7.197 -3.216 3.161 0.00 0.00 +0.039 A ATOM 26 C LIG 1 7.828 -2.959 1.973 0.00 0.00 +0.116 A ATOM 27 N LIG 1 7.324 -2.151 1.022 0.00 0.00 -0.223 NA ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.240 -0.740 -0.059 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.132 -0.247 0.020 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.182 -2.095 0.140 0.00 0.00 +0.249 C ATOM 31 O LIG 1 -0.195 -2.815 0.184 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.502 -2.718 0.384 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -3.475 -2.823 -0.624 0.00 0.00 +0.070 A ATOM 34 C LIG 1 -4.710 -3.411 -0.295 0.00 0.00 +0.051 A ATOM 35 C LIG 1 -4.940 -3.895 0.990 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -6.121 -4.455 1.279 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -3.963 -3.813 1.974 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -2.736 -3.225 1.672 0.00 0.00 +0.016 A BRANCH 33 39 ATOM 39 C LIG 1 -3.224 -2.326 -2.021 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -2.008 -2.673 -2.518 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.132 -2.803 -2.921 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.307 -0.972 -2.108 0.00 0.00 -0.166 F ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6