REMARK Name = BDB033219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.961 1.388 0.650 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.196 1.584 1.860 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.989 0.895 1.207 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.119 1.850 0.729 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.432 1.098 0.459 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.163 -0.277 0.066 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.563 -1.077 1.135 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.402 -0.265 2.013 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.985 0.459 0.118 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.605 2.366 -0.846 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.412 2.481 -0.138 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.692 3.626 -0.156 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.190 4.646 -0.871 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.336 4.645 -1.565 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.032 3.493 -1.516 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.415 1.264 -0.829 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.159 -1.110 -0.885 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.963 0.143 -1.489 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.375 0.209 -2.760 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.950 -0.962 -3.392 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.119 -2.191 -2.760 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.701 -3.306 -3.372 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.715 -2.279 -1.511 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.074 -0.868 0.685 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -5.741 -1.236 0.464 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.016 -1.704 1.341 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.942 0.570 -0.181 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.067 -0.664 -0.393 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.918 -1.921 -0.588 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.526 -0.901 2.089 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.194 0.359 2.897 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -5.901 0.729 2.764 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.949 1.405 2.469 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.204 -0.952 -0.710 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.417 -1.621 -0.004 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.190 -2.407 -0.935 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.922 -1.643 -1.903 0.00 0.00 +0.180 C ATOM 38 C LIG 1 5.925 -0.699 -1.222 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.215 0.161 -0.170 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.353 -0.686 0.763 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 6.971 -1.505 -0.526 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 6.562 -2.352 -0.117 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 8.308 -1.978 -1.420 0.00 0.00 +0.097 S ATOM 44 O LIG 1 8.707 -3.255 -0.880 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.027 -1.787 -2.822 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.411 -0.830 -0.921 0.00 0.00 -0.162 NA ATOM 47 C LIG 1 9.842 -0.852 0.503 0.00 0.00 +0.138 C ATOM 48 C LIG 1 9.506 0.476 1.188 0.00 0.00 +0.177 C ATOM 49 O LIG 1 10.123 1.616 0.571 0.00 0.00 -0.377 OA ATOM 50 C LIG 1 10.360 1.443 -0.834 0.00 0.00 +0.177 C ATOM 51 C LIG 1 9.331 0.529 -1.506 0.00 0.00 +0.138 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12