REMARK Name = BDB023798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.178 0.504 2.127 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.753 -0.620 1.599 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.837 -0.229 0.845 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.638 -1.254 0.211 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.190 -2.548 0.498 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.878 -3.683 -0.094 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -5.138 -4.775 0.940 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -3.935 -5.041 1.850 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -2.696 -4.255 1.441 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -3.046 -2.792 1.268 0.00 0.00 +0.115 A ATOM 11 O LIG 1 -5.606 -0.998 -0.499 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.911 1.190 0.890 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -2.299 -1.876 1.815 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -2.867 1.612 1.697 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -4.838 2.106 0.253 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.543 3.061 0.993 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -5.378 3.153 2.322 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.431 3.928 0.363 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -7.087 4.843 1.095 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -6.637 3.860 -1.014 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -5.955 2.895 -1.765 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -5.046 2.034 -1.132 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -6.143 2.740 -3.227 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -5.242 2.361 -3.961 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -7.391 3.024 -3.719 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -7.527 2.733 -4.682 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -8.197 2.899 -3.114 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -7.495 4.770 -1.575 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.373 4.771 -2.544 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 12 15 BRANCH 1 30 ATOM 30 C LIG 1 -1.039 0.518 3.027 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.529 -0.539 1.492 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.182 -1.276 1.501 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.279 0.573 2.280 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.042 1.522 2.439 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 3.761 -0.122 -0.373 0.00 0.00 +0.126 A ATOM 36 N LIG 1 3.847 -1.303 -1.013 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.860 -2.204 -0.822 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.987 -3.372 -1.474 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.757 -1.998 -0.009 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 0.566 -3.235 0.162 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.653 -0.777 0.657 0.00 0.00 +0.060 A ATOM 42 C LIG 1 2.666 0.165 0.452 0.00 0.00 +0.068 A BRANCH 35 47 ATOM 43 N LIG 1 7.734 1.240 -0.272 0.00 0.00 -0.299 NA ATOM 44 C LIG 1 6.983 1.460 -1.532 0.00 0.00 +0.106 C ATOM 45 C LIG 1 5.698 0.595 -1.696 0.00 0.00 +0.086 C ATOM 46 C LIG 1 5.027 0.947 -3.028 0.00 0.00 +0.029 C ATOM 47 N LIG 1 4.749 0.850 -0.577 0.00 0.00 -0.310 N ATOM 48 C LIG 1 5.376 1.382 0.656 0.00 0.00 +0.122 C ATOM 49 C LIG 1 6.815 0.843 0.821 0.00 0.00 +0.103 C BRANCH 43 51 ATOM 50 C LIG 1 9.725 0.155 0.767 0.00 0.00 +0.020 C ATOM 51 C LIG 1 8.820 0.269 -0.456 0.00 0.00 +0.081 C ENDBRANCH 43 51 ENDBRANCH 35 47 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8