REMARK Name = BDB043113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.657 0.916 -0.180 0.00 0.00 +0.201 C ATOM 2 C LIG 1 -2.432 1.840 0.821 0.00 0.00 +0.165 C ATOM 3 N LIG 1 -3.861 2.037 0.513 0.00 0.00 -0.293 N ATOM 4 C LIG 1 -4.534 3.029 1.218 0.00 0.00 +0.249 C ATOM 5 O LIG 1 -4.025 3.729 2.086 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -4.497 1.010 -0.301 0.00 0.00 +0.108 C ATOM 7 C LIG 1 -3.783 0.849 -1.637 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -2.284 1.168 -1.576 0.00 0.00 +0.061 C ENDROOT BRANCH 1 13 ATOM 9 N LIG 1 2.853 -0.816 -2.530 0.00 0.00 -0.324 N ATOM 10 C LIG 1 1.670 -1.483 -1.960 0.00 0.00 +0.124 C ATOM 11 C LIG 1 0.482 -0.508 -1.913 0.00 0.00 +0.127 C ATOM 12 N LIG 1 0.755 0.662 -1.061 0.00 0.00 -0.295 N ATOM 13 C LIG 1 -0.143 1.334 -0.239 0.00 0.00 +0.261 C ATOM 14 O LIG 1 0.265 2.256 0.478 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 2.175 1.040 -0.958 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.037 0.604 -2.154 0.00 0.00 +0.124 C BRANCH 9 18 ATOM 17 C LIG 1 4.742 -1.854 -1.264 0.00 0.00 +0.142 A ATOM 18 C LIG 1 4.026 -1.589 -2.451 0.00 0.00 +0.072 A ATOM 19 C LIG 1 4.520 -2.123 -3.651 0.00 0.00 +0.027 A ATOM 20 C LIG 1 5.701 -2.870 -3.684 0.00 0.00 +0.002 A ATOM 21 C LIG 1 6.417 -3.087 -2.512 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.944 -2.574 -1.305 0.00 0.00 +0.047 A BRANCH 17 23 ATOM 23 O LIG 1 4.293 -1.328 -0.077 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 4.095 -2.316 0.949 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 4.704 -1.836 2.265 0.00 0.00 +0.200 C BRANCH 25 27 ATOM 26 C LIG 1 6.720 -0.617 1.993 0.00 0.00 +0.194 C ATOM 27 O LIG 1 6.133 -1.893 2.214 0.00 0.00 -0.380 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 4 28 ATOM 28 C LIG 1 -5.936 3.295 0.884 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.299 4.140 -0.170 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -7.667 4.330 -0.412 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -8.589 3.682 0.400 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -8.248 2.879 1.433 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -6.925 2.713 1.666 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -5.260 4.838 -1.003 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -4.415 3.972 -1.628 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -4.483 5.695 -0.289 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.805 5.588 -2.006 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 4 28 BRANCH 1 38 ATOM 38 O LIG 1 -1.912 -0.464 0.137 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.207 -1.117 1.108 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -1.283 -2.512 1.032 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.583 -3.320 1.930 0.00 0.00 +0.016 A ATOM 42 C LIG 1 0.207 -2.743 2.934 0.00 0.00 +0.055 A ATOM 43 C LIG 1 0.251 -1.346 3.030 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -0.453 -0.541 2.127 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 0.959 -3.611 3.911 0.00 0.00 +0.417 C ATOM 46 F LIG 1 1.465 -4.739 3.335 0.00 0.00 -0.166 F ATOM 47 F LIG 1 0.178 -4.034 4.943 0.00 0.00 -0.166 F ATOM 48 F LIG 1 2.025 -2.981 4.474 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 11