REMARK Name = BDB039970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.132 -1.228 -0.823 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.667 0.041 -0.572 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.183 1.027 -0.049 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.047 0.031 -1.075 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.980 1.051 -1.057 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.250 0.798 -1.595 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.521 -0.476 -2.151 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.560 -1.506 -2.161 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.315 -1.223 -1.608 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.108 -2.093 -1.472 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.433 -1.239 0.449 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.120 -0.829 0.111 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.181 -1.673 -0.504 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.583 -2.981 -0.800 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.870 -3.422 -0.493 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.778 -2.561 0.119 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.484 -0.230 1.153 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.920 0.705 2.264 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.018 0.357 3.150 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.298 -0.809 2.341 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.355 0.421 0.066 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.165 -0.562 -0.442 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.480 0.592 0.440 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.527 1.655 0.611 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.166 1.616 0.445 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.696 2.839 0.610 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 6.743 3.668 0.928 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.835 2.943 0.927 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.855 -2.860 -2.749 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.684 -3.861 -1.843 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.030 -3.159 -3.789 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -5.124 -2.990 -3.222 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.309 1.885 -1.593 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.197 1.943 -0.439 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.553 2.250 0.858 0.00 0.00 +0.088 C ATOM 36 C LIG 1 -6.606 1.738 1.776 0.00 0.00 +0.008 C ATOM 37 C LIG 1 -6.769 0.355 1.097 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -7.074 0.542 2.534 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -7.146 0.826 -0.260 0.00 0.00 +0.088 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7