REMARK Name = BDB064856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.788 -0.241 -1.763 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -0.912 -0.355 -0.229 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -2.331 -0.057 0.247 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -3.315 -1.108 -0.292 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -2.947 -1.602 -1.707 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.118 -0.576 -2.479 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.697 -0.636 -0.219 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -5.112 0.367 -1.026 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -6.421 0.500 -0.763 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -6.803 -0.442 0.238 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -8.069 -0.625 0.777 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -9.041 0.246 0.215 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -8.718 1.224 -0.833 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -7.371 1.371 -1.312 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -5.683 -1.148 0.580 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -10.371 0.161 0.692 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.059 0.798 0.315 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -10.921 -0.682 1.644 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -10.358 -1.539 2.311 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -12.398 -0.461 1.815 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -12.946 0.503 1.021 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -14.290 0.716 1.125 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -15.082 -0.014 2.016 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -14.492 -0.989 2.819 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -13.125 -1.223 2.718 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -14.947 1.790 0.265 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -14.125 2.295 -0.699 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -15.364 2.861 1.000 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -16.053 1.334 -0.391 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -9.771 2.149 -1.494 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -10.308 3.197 -0.511 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -10.900 1.381 -2.203 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -9.163 2.935 -2.543 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -8.967 2.332 -3.281 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 0.352 -1.135 -2.315 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 2.539 -2.078 -2.051 0.00 0.00 +0.104 C ATOM 37 N LIG 1 1.653 -0.985 -1.634 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 2.270 0.328 -1.905 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 3.498 0.626 -1.035 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 3.192 0.563 0.457 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 O LIG 1 4.377 0.833 1.209 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 5.086 -0.319 1.714 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.335 -0.015 2.579 0.00 0.00 +0.054 C ATOM 44 C LIG 1 6.992 -1.254 1.929 0.00 0.00 +0.075 C ATOM 45 C LIG 1 6.050 -1.027 0.730 0.00 0.00 +0.054 C BRANCH 44 46 ATOM 46 N LIG 1 8.372 -1.054 1.622 0.00 0.00 -0.340 N ATOM 47 H LIG 1 8.666 -0.072 1.565 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 9.192 -1.901 0.856 0.00 0.00 +0.040 A ATOM 49 C LIG 1 10.461 -1.507 0.455 0.00 0.00 +0.070 A ATOM 50 C LIG 1 11.161 -0.236 0.642 0.00 0.00 +0.256 C ATOM 51 N LIG 1 12.399 -0.371 0.080 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.568 -1.619 -0.458 0.00 0.00 +0.255 C ATOM 53 O LIG 1 13.552 -2.098 -0.988 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 10.674 0.740 1.184 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 11.321 -2.346 -0.235 0.00 0.00 +0.051 A ATOM 56 C LIG 1 10.972 -3.638 -0.573 0.00 0.00 +0.014 A ATOM 57 C LIG 1 9.707 -4.074 -0.177 0.00 0.00 +0.003 A ATOM 58 C LIG 1 8.835 -3.221 0.537 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 13.440 0.648 0.081 0.00 0.00 +0.171 C ATOM 60 C LIG 1 12.912 1.919 -0.582 0.00 0.00 +0.240 C ATOM 61 O LIG 1 12.462 1.933 -1.727 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 12.899 3.058 0.185 0.00 0.00 -0.255 N ATOM 63 H LIG 1 12.529 3.884 -0.268 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 12.971 3.145 1.551 0.00 0.00 +0.219 C ATOM 65 O LIG 1 12.718 4.199 2.130 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.326 1.886 2.303 0.00 0.00 +0.098 C ATOM 67 C LIG 1 14.088 0.898 1.440 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 16