REMARK Name = BDB042154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.265 3.008 -1.689 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.805 2.254 -1.229 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.097 2.919 -1.063 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -3.025 2.122 -0.131 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.342 0.750 -0.611 0.00 0.00 -0.288 NA ATOM 6 C LIG 1 -2.223 0.210 -1.425 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -0.828 0.791 -1.118 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.170 4.184 -2.029 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 16 ATOM 9 N LIG 1 5.452 0.220 -0.531 0.00 0.00 -0.222 N ATOM 10 C LIG 1 4.279 0.493 0.119 0.00 0.00 +0.255 C ATOM 11 O LIG 1 3.932 0.189 1.243 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.435 1.221 -0.824 0.00 0.00 +0.050 A ATOM 13 C LIG 1 4.127 1.311 -2.020 0.00 0.00 +0.049 A ATOM 14 C LIG 1 3.597 1.944 -3.127 0.00 0.00 +0.014 A ATOM 15 C LIG 1 2.318 2.494 -2.995 0.00 0.00 +0.014 A ATOM 16 C LIG 1 1.603 2.381 -1.778 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.170 1.750 -0.662 0.00 0.00 +0.027 A ATOM 18 C LIG 1 5.412 0.641 -1.834 0.00 0.00 +0.254 C ATOM 19 O LIG 1 6.249 0.508 -2.706 0.00 0.00 -0.270 OA BRANCH 9 26 ATOM 20 O LIG 1 8.173 -3.529 2.416 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 7.682 -2.655 1.708 0.00 0.00 +0.219 C ATOM 22 N LIG 1 6.751 -2.962 0.747 0.00 0.00 -0.255 N ATOM 23 H LIG 1 6.457 -3.929 0.714 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 6.050 -2.092 -0.058 0.00 0.00 +0.240 C ATOM 25 O LIG 1 5.155 -2.506 -0.793 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.513 -0.632 -0.015 0.00 0.00 +0.171 C ATOM 27 C LIG 1 6.980 -0.271 1.393 0.00 0.00 +0.041 C ATOM 28 C LIG 1 8.108 -1.207 1.799 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 16 BRANCH 5 29 ATOM 29 C LIG 1 -3.706 -0.157 0.527 0.00 0.00 +0.123 C BRANCH 29 30 ATOM 30 C LIG 1 -4.782 0.429 1.445 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.568 0.474 2.827 0.00 0.00 +0.128 A ATOM 32 F LIG 1 -3.411 0.033 3.343 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -5.530 0.980 3.697 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -6.739 1.454 3.192 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -6.977 1.419 1.819 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.008 0.909 0.951 0.00 0.00 +0.008 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -4.149 -1.548 0.065 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -3.751 -2.676 0.791 0.00 0.00 +0.128 A ATOM 39 F LIG 1 -2.957 -2.539 1.863 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -4.150 -3.959 0.421 0.00 0.00 +0.039 A ATOM 41 C LIG 1 -4.969 -4.134 -0.692 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -5.384 -3.026 -1.428 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.981 -1.741 -1.052 0.00 0.00 +0.008 A ENDBRANCH 29 37 ENDBRANCH 5 29 TORSDOF 5