REMARK Name = BDB030702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.750 -0.471 -1.382 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.384 -0.887 -2.577 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.713 -1.780 -3.421 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.439 -2.248 -3.091 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.186 -1.831 -1.907 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.475 -0.939 -1.052 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.688 -0.395 -2.853 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.757 0.381 -4.119 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.223 0.517 -4.586 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.835 -0.782 -4.939 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.293 -0.699 -4.896 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.314 -1.880 -4.096 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.732 -1.450 -2.730 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.479 -2.322 -1.590 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.121 -3.203 -2.391 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.299 -3.483 -1.852 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.420 -2.782 -0.679 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.270 -2.036 -0.500 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.612 -2.864 0.162 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.521 -2.207 1.379 0.00 0.00 -0.310 N ATOM 21 H LIG 1 3.608 -1.933 1.707 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.616 -3.484 -0.175 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.600 -2.301 2.342 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 5.463 -1.301 3.487 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 5.585 0.170 3.063 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 6.832 0.509 2.365 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.025 0.385 3.231 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.302 0.836 2.501 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.188 2.189 2.040 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.072 2.303 1.147 0.00 0.00 +0.175 C ATOM 31 C LIG 1 6.766 1.894 1.844 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -2.105 1.039 0.582 0.00 0.00 +0.252 C ATOM 33 N LIG 1 -2.494 0.424 -0.582 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.397 0.629 -1.014 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -1.026 0.957 1.153 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -4.852 3.732 2.211 0.00 0.00 +0.188 A ATOM 37 N LIG 1 -5.238 2.447 2.133 0.00 0.00 -0.217 NA ATOM 38 C LIG 1 -4.349 1.541 1.624 0.00 0.00 +0.160 A ATOM 39 C LIG 1 -3.107 1.936 1.165 0.00 0.00 +0.085 A ATOM 40 C LIG 1 -2.795 3.270 1.312 0.00 0.00 +0.128 A ATOM 41 N LIG 1 -3.651 4.181 1.817 0.00 0.00 -0.230 NA BRANCH 38 42 ATOM 42 C LIG 1 -4.763 0.084 1.571 0.00 0.00 +0.435 C ATOM 43 F LIG 1 -5.079 -0.314 0.306 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -5.863 -0.197 2.326 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -3.797 -0.771 2.008 0.00 0.00 -0.164 F ENDBRANCH 38 42 BRANCH 36 47 ATOM 46 C LIG 1 -7.137 3.872 3.731 0.00 0.00 +0.093 C ATOM 47 S LIG 1 -5.991 4.941 2.826 0.00 0.00 -0.089 S ENDBRANCH 36 47 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 11