REMARK Name = BDB041068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.009 0.530 0.756 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.457 0.697 1.645 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.882 1.673 1.761 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.402 0.649 0.942 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.227 -0.175 0.268 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.552 0.019 0.408 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -4.110 0.960 1.191 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.255 1.769 1.847 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.447 -0.913 -0.297 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.534 -0.502 -1.115 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -6.364 -1.489 -1.690 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.118 -2.849 -1.504 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.038 -3.256 -0.736 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.216 -2.299 -0.141 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -5.829 0.971 -1.395 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -7.057 1.437 -0.608 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -6.003 1.268 -2.890 0.00 0.00 +0.012 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.475 3.570 3.131 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.967 2.451 2.416 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.420 -0.704 0.117 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.931 -0.743 0.093 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.642 -1.617 0.920 0.00 0.00 +0.007 A ATOM 23 C LIG 1 4.040 -1.634 0.896 0.00 0.00 +0.028 A ATOM 24 C LIG 1 4.763 -0.781 0.041 0.00 0.00 +0.066 A ATOM 25 C LIG 1 4.049 0.108 -0.767 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.648 0.123 -0.742 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 N LIG 1 6.194 -0.843 0.060 0.00 0.00 -0.236 N ATOM 28 C LIG 1 7.150 -0.290 -0.790 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.898 0.429 -2.064 0.00 0.00 +0.066 C ATOM 30 C LIG 1 8.380 -0.584 -0.236 0.00 0.00 +0.057 A ATOM 31 C LIG 1 8.119 -1.370 0.904 0.00 0.00 +0.166 A ATOM 32 N LIG 1 6.799 -1.555 1.055 0.00 0.00 -0.162 NA BRANCH 31 33 ATOM 33 C LIG 1 9.136 -1.966 1.840 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.117 -3.325 1.833 0.00 0.00 -0.164 F ATOM 35 F LIG 1 10.406 -1.601 1.503 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.956 -1.571 3.128 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8