REMARK Name = BDB041248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.420 0.859 1.033 0.00 0.00 -0.325 N ATOM 2 H LIG 1 0.136 0.919 1.885 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.114 1.936 2.378 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.777 0.980 1.416 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.708 0.230 0.797 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.993 0.429 1.140 0.00 0.00 +0.169 A ATOM 7 N LIG 1 -4.418 1.301 2.072 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.459 2.041 2.665 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.993 -0.400 0.493 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.705 -1.383 1.181 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -6.643 -2.146 0.559 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.852 -1.927 -0.743 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -6.225 -1.022 -1.495 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.303 -0.274 -0.853 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -5.478 -1.654 2.659 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.194 -2.308 3.120 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -5.480 -3.074 3.183 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -4.645 0.709 -1.572 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -4.967 0.725 -2.958 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 6 9 BRANCH 3 21 ATOM 20 C LIG 1 -1.476 3.741 3.781 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -1.098 2.640 2.963 0.00 0.00 -0.490 OA ENDBRANCH 3 21 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.115 -0.306 0.208 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 1.342 -0.279 -0.292 0.00 0.00 +0.010 C ATOM 24 C LIG 1 1.639 0.973 -1.138 0.00 0.00 +0.169 C ATOM 25 O LIG 1 2.979 0.967 -1.659 0.00 0.00 -0.365 OA ATOM 26 C LIG 1 3.741 -0.187 -1.254 0.00 0.00 +0.127 C ATOM 27 C LIG 1 3.012 -1.434 -1.788 0.00 0.00 +0.043 C ATOM 28 C LIG 1 3.796 -0.233 0.283 0.00 0.00 +0.043 C ATOM 29 C LIG 1 1.602 -1.506 -1.197 0.00 0.00 +0.014 C ATOM 30 C LIG 1 2.376 -0.324 0.856 0.00 0.00 +0.014 C BRANCH 26 31 ATOM 31 C LIG 1 5.132 -0.078 -1.836 0.00 0.00 +0.142 A ATOM 32 N LIG 1 5.811 1.096 -2.085 0.00 0.00 -0.334 N ATOM 33 C LIG 1 5.351 2.446 -1.860 0.00 0.00 +0.150 C ATOM 34 C LIG 1 7.042 0.777 -2.593 0.00 0.00 +0.119 A ATOM 35 C LIG 1 7.096 -0.604 -2.630 0.00 0.00 +0.162 A ATOM 36 N LIG 1 5.902 -1.112 -2.141 0.00 0.00 -0.225 NA BRANCH 35 37 ATOM 37 C LIG 1 8.217 -1.487 -3.094 0.00 0.00 +0.436 C ATOM 38 F LIG 1 9.225 -0.770 -3.667 0.00 0.00 -0.164 F ATOM 39 F LIG 1 7.818 -2.395 -4.023 0.00 0.00 -0.164 F ATOM 40 F LIG 1 8.780 -2.185 -2.072 0.00 0.00 -0.164 F ENDBRANCH 35 37 ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9