REMARK Name = BDB060254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.775 -3.231 -0.269 0.00 0.00 +0.187 C ATOM 2 C LIG 1 -1.641 -3.747 -1.724 0.00 0.00 +0.236 C ATOM 3 O LIG 1 -2.515 -4.432 -2.256 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.587 -3.349 -2.499 0.00 0.00 -0.305 N ATOM 5 H LIG 1 -0.551 -3.800 -3.408 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 0.544 -2.500 -2.163 0.00 0.00 +0.200 C ATOM 7 C LIG 1 1.874 -3.259 -2.117 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.100 -4.202 -2.874 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.830 -2.836 -1.231 0.00 0.00 -0.303 N ATOM 10 H LIG 1 3.690 -3.387 -1.246 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 2.699 -1.839 -0.167 0.00 0.00 +0.160 C ATOM 12 C LIG 1 4.029 -1.125 0.141 0.00 0.00 +0.236 C ATOM 13 O LIG 1 5.109 -1.675 -0.087 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 3.959 0.082 0.809 0.00 0.00 -0.290 N ATOM 15 C LIG 1 2.795 0.965 1.010 0.00 0.00 +0.143 C ATOM 16 C LIG 1 3.237 1.774 2.229 0.00 0.00 +0.032 C ATOM 17 C LIG 1 4.732 1.977 1.996 0.00 0.00 +0.021 C ATOM 18 C LIG 1 2.526 1.837 -0.249 0.00 0.00 +0.166 C ATOM 19 O LIG 1 3.062 1.563 -1.324 0.00 0.00 -0.295 OA ATOM 20 C LIG 1 1.580 3.027 -0.098 0.00 0.00 +0.153 C ATOM 21 C LIG 1 0.592 3.207 -1.244 0.00 0.00 +0.227 C ATOM 22 O LIG 1 0.920 3.044 -2.418 0.00 0.00 -0.275 OA ATOM 23 N LIG 1 -0.659 3.713 -0.958 0.00 0.00 -0.286 N ATOM 24 C LIG 1 -1.401 3.719 0.315 0.00 0.00 +0.165 C ATOM 25 C LIG 1 -2.390 4.874 0.153 0.00 0.00 +0.070 C ATOM 26 C LIG 1 -2.704 4.875 -1.337 0.00 0.00 +0.186 C ATOM 27 F LIG 1 -3.685 3.964 -1.581 0.00 0.00 -0.244 F ATOM 28 C LIG 1 -2.155 2.385 0.549 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -2.584 2.063 1.651 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -2.393 1.659 -0.593 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.781 1.858 -1.378 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -3.105 0.382 -0.613 0.00 0.00 +0.159 C ATOM 33 C LIG 1 -2.066 -0.735 -0.331 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -0.870 -0.497 -0.147 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 -1.413 4.413 -1.999 0.00 0.00 +0.145 C ATOM 36 C LIG 1 5.176 0.678 1.338 0.00 0.00 +0.108 C ATOM 37 N LIG 1 -2.577 -2.006 -0.275 0.00 0.00 -0.300 N ATOM 38 H LIG 1 -3.574 -2.156 -0.399 0.00 0.00 +0.150 HD ENDROOT BRANCH 1 40 ATOM 39 C LIG 1 -2.007 -4.136 2.093 0.00 0.00 +0.040 C ATOM 40 C LIG 1 -2.425 -4.311 0.635 0.00 0.00 +0.141 C BRANCH 40 41 ATOM 41 O LIG 1 -3.856 -4.276 0.581 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -4.171 -3.463 1.019 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 1 40 BRANCH 11 43 ATOM 43 C LIG 1 2.138 -2.480 1.124 0.00 0.00 +0.043 C BRANCH 43 44 ATOM 44 C LIG 1 3.072 -3.454 1.846 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 C LIG 1 3.153 -4.791 1.152 0.00 0.00 +0.305 C ATOM 46 O LIG 1 3.983 -5.067 0.303 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 2.188 -5.656 1.535 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 1.617 -5.345 2.262 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 11 43 BRANCH 20 49 ATOM 49 C LIG 1 2.427 4.311 -0.063 0.00 0.00 +0.141 C BRANCH 49 50 ATOM 50 C LIG 1 2.026 5.190 1.082 0.00 0.00 +0.306 C ATOM 51 O LIG 1 0.936 5.715 1.234 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 3.004 5.346 1.989 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 2.645 5.975 2.652 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 20 49 BRANCH 32 54 ATOM 54 C LIG 1 -3.797 0.282 -1.988 0.00 0.00 +0.043 C BRANCH 54 55 ATOM 55 C LIG 1 -4.768 -0.868 -2.243 0.00 0.00 +0.123 C BRANCH 55 56 ATOM 56 C LIG 1 -5.716 -1.092 -1.105 0.00 0.00 +0.305 C ATOM 57 O LIG 1 -5.418 -1.659 -0.065 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 -6.931 -0.563 -1.299 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 -7.447 -0.780 -0.493 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 32 54 TORSDOF 13