REMARK Name = BDB064725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.235 3.091 2.400 0.00 0.00 +0.090 A ATOM 2 N LIG 1 -4.095 2.331 2.619 0.00 0.00 -0.312 N ATOM 3 C LIG 1 -4.055 1.311 1.663 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -2.918 0.442 1.670 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -1.956 0.594 2.597 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -2.071 1.598 3.640 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -5.228 1.329 0.926 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -3.118 2.440 3.619 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -5.966 2.444 1.411 0.00 0.00 +0.044 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -5.598 0.368 -0.119 0.00 0.00 +0.250 C ATOM 11 N LIG 1 -6.963 0.179 -0.217 0.00 0.00 -0.279 N ATOM 12 H LIG 1 -7.547 0.666 0.454 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 -4.749 -0.209 -0.788 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -7.663 -0.710 -1.062 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -9.053 -0.788 -0.882 0.00 0.00 +0.152 A ATOM 16 F LIG 1 -9.602 -0.002 0.062 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -9.855 -1.647 -1.645 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -9.226 -2.443 -2.614 0.00 0.00 +0.017 A ATOM 19 C LIG 1 -7.837 -2.378 -2.826 0.00 0.00 -0.020 A ATOM 20 C LIG 1 -7.065 -1.505 -2.039 0.00 0.00 +0.032 A BRANCH 17 21 ATOM 21 C LIG 1 -11.292 -1.725 -1.423 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -12.223 -2.171 -2.342 0.00 0.00 +0.116 A ATOM 23 N LIG 1 -13.442 -2.085 -1.734 0.00 0.00 -0.274 N ATOM 24 C LIG 1 -14.719 -2.452 -2.296 0.00 0.00 +0.172 C ATOM 25 N LIG 1 -13.383 -1.601 -0.482 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 -12.078 -1.381 -0.295 0.00 0.00 +0.143 A ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 C LIG 1 -7.137 -3.234 -3.855 0.00 0.00 +0.191 C BRANCH 27 28 ATOM 28 O LIG 1 -8.057 -3.984 -4.637 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -7.527 -4.521 -5.251 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 11 14 ENDBRANCH 7 10 BRANCH 1 31 ATOM 30 C LIG 1 -4.625 5.271 3.595 0.00 0.00 +0.093 C ATOM 31 C LIG 1 -5.660 4.316 3.060 0.00 0.00 +0.177 C ATOM 32 O LIG 1 -6.852 4.612 3.160 0.00 0.00 -0.291 OA ENDBRANCH 1 31 BRANCH 5 33 ATOM 33 O LIG 1 -0.884 -0.268 2.654 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 0.368 0.390 2.419 0.00 0.00 +0.229 C BRANCH 34 35 ATOM 35 C LIG 1 1.387 -0.677 2.028 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 2.808 -0.137 1.854 0.00 0.00 +0.012 C BRANCH 36 37 ATOM 37 C LIG 1 2.949 0.839 0.686 0.00 0.00 +0.096 C BRANCH 37 38 ATOM 38 C LIG 1 4.380 1.307 0.500 0.00 0.00 +0.213 C ATOM 39 N LIG 1 4.516 2.200 -0.544 0.00 0.00 -0.315 N ATOM 40 H LIG 1 3.741 2.330 -1.183 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 5.316 0.945 1.206 0.00 0.00 -0.276 OA BRANCH 39 42 ATOM 42 C LIG 1 5.815 2.736 -0.905 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 6.598 1.759 -1.782 0.00 0.00 +0.023 C BRANCH 43 44 ATOM 44 C LIG 1 8.046 2.200 -2.029 0.00 0.00 +0.037 C BRANCH 44 45 ATOM 45 C LIG 1 8.898 2.196 -0.787 0.00 0.00 -0.034 A ATOM 46 C LIG 1 9.287 1.028 -0.141 0.00 0.00 +0.053 A ATOM 47 C LIG 1 9.073 -0.387 -0.470 0.00 0.00 +0.255 C ATOM 48 N LIG 1 9.601 -1.122 0.554 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.221 -0.323 1.474 0.00 0.00 +0.255 C ATOM 50 O LIG 1 10.825 -0.637 2.482 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 8.572 -0.795 -1.500 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 10.016 1.056 1.037 0.00 0.00 +0.050 A ATOM 53 C LIG 1 10.423 2.235 1.631 0.00 0.00 +0.014 A ATOM 54 C LIG 1 10.067 3.424 0.994 0.00 0.00 +0.001 A ATOM 55 C LIG 1 9.313 3.406 -0.198 0.00 0.00 +0.004 A BRANCH 48 56 ATOM 56 C LIG 1 9.613 -2.575 0.623 0.00 0.00 +0.171 C ATOM 57 C LIG 1 10.437 -3.123 -0.540 0.00 0.00 +0.240 C ATOM 58 O LIG 1 11.583 -2.747 -0.785 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 9.823 -4.042 -1.353 0.00 0.00 -0.255 N ATOM 60 H LIG 1 10.387 -4.365 -2.127 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 8.475 -4.172 -1.560 0.00 0.00 +0.219 C ATOM 62 O LIG 1 8.058 -4.760 -2.558 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 7.551 -3.521 -0.560 0.00 0.00 +0.098 C ATOM 64 C LIG 1 8.238 -3.230 0.763 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 17