REMARK Name = BDB058383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.367 -2.161 1.358 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 3.009 -1.187 -0.193 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.671 -1.212 0.577 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.909 -2.015 -0.079 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.364 -2.545 -1.043 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.537 -0.836 -1.519 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 4.890 -0.100 -1.400 0.00 0.00 +0.238 C ATOM 8 N LIG 1 4.947 0.764 -0.315 0.00 0.00 -0.284 N ATOM 9 H LIG 1 4.089 0.889 0.206 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 5.749 -0.224 -2.268 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 6.029 1.586 0.069 0.00 0.00 +0.037 A ATOM 12 C LIG 1 7.295 1.536 -0.520 0.00 0.00 +0.069 A ATOM 13 C LIG 1 8.315 2.374 -0.059 0.00 0.00 +0.132 A ATOM 14 C LIG 1 8.076 3.299 0.954 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.817 3.353 1.547 0.00 0.00 +0.005 A ATOM 16 C LIG 1 5.802 2.494 1.113 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 O LIG 1 9.538 2.345 -0.671 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 10.410 1.429 -0.016 0.00 0.00 +0.575 C ATOM 19 F LIG 1 9.908 0.174 -0.028 0.00 0.00 -0.133 F ATOM 20 F LIG 1 10.640 1.805 1.262 0.00 0.00 -0.133 F ATOM 21 F LIG 1 11.595 1.415 -0.667 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 2.537 0.001 -2.346 0.00 0.00 +0.043 C BRANCH 22 23 ATOM 23 C LIG 1 2.056 1.288 -1.669 0.00 0.00 +0.123 C BRANCH 23 25 ATOM 24 O LIG 1 0.577 2.201 -3.344 0.00 0.00 -0.251 OA ATOM 25 C LIG 1 0.722 1.720 -2.230 0.00 0.00 +0.305 C BRANCH 25 26 ATOM 26 O LIG 1 -0.324 1.505 -1.399 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 -0.062 1.113 -0.528 0.00 0.00 +0.295 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -0.092 -2.103 1.289 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -0.563 -2.981 1.069 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -0.697 -0.940 0.849 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -0.060 0.112 0.721 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.180 -1.079 0.440 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -2.713 0.269 0.246 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.389 0.788 -0.562 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.214 0.990 1.302 0.00 0.00 +0.261 C ATOM 36 O LIG 1 -3.386 0.497 2.413 0.00 0.00 -0.269 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.505 2.377 1.022 0.00 0.00 +0.103 A ATOM 38 N LIG 1 -4.077 3.191 1.976 0.00 0.00 -0.351 N ATOM 39 H LIG 1 -4.326 2.870 2.903 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 -4.256 4.467 1.501 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -3.781 4.482 0.192 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -3.835 5.684 -0.539 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -4.365 6.824 0.075 0.00 0.00 +0.042 A ATOM 44 C LIG 1 -4.840 6.783 1.384 0.00 0.00 +0.022 A ATOM 45 CL LIG 1 -4.428 8.306 -0.804 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -4.795 5.598 2.126 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -3.319 3.167 -0.100 0.00 0.00 +0.041 A ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C LIG 1 -2.287 -1.907 -0.852 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -3.696 -2.387 -1.114 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -4.134 -3.612 -0.586 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -5.444 -4.071 -0.804 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -6.336 -3.282 -1.564 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -7.646 -3.741 -1.780 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -8.070 -4.964 -1.255 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -7.191 -5.742 -0.507 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -5.893 -2.056 -2.087 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -5.887 -5.298 -0.283 0.00 0.00 +0.008 A ATOM 58 C LIG 1 -4.587 -1.613 -1.863 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 59 ATOM 59 C LIG 1 1.895 -3.437 2.002 0.00 0.00 +0.152 C BRANCH 59 60 ATOM 60 C LIG 1 1.392 -4.658 1.283 0.00 0.00 +0.307 C ATOM 61 O LIG 1 0.229 -4.876 0.984 0.00 0.00 -0.251 OA BRANCH 60 62 ATOM 62 O LIG 1 2.367 -5.536 0.997 0.00 0.00 -0.481 OA ATOM 63 H LIG 1 1.919 -6.265 0.516 0.00 0.00 +0.295 HD ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 19