REMARK Name = BDB054991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.915 -2.236 2.137 0.00 0.00 +0.125 A ATOM 2 C LIG 1 1.655 -1.238 1.190 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.670 -0.308 0.898 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.912 -0.358 1.550 0.00 0.00 -0.046 A ATOM 5 C LIG 1 4.139 -1.360 2.502 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.142 -2.287 2.802 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.920 -3.108 2.485 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.194 -4.451 2.060 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 1.009 -6.847 2.831 0.00 0.00 +0.007 C ATOM 10 C LIG 1 0.814 -5.387 3.202 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.330 -1.143 0.480 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.475 -1.439 -0.935 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.302 -1.959 -1.203 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -0.556 -1.648 -1.817 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -0.373 -2.293 -2.845 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.902 -1.117 -1.513 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -2.997 -1.976 -1.607 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -4.284 -1.507 -1.322 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -4.508 -0.169 -0.950 0.00 0.00 -0.041 A ATOM 20 C LIG 1 -3.386 0.684 -0.893 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -2.098 0.221 -1.179 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 -5.907 0.375 -0.612 0.00 0.00 -0.003 C ATOM 23 C LIG 1 -6.274 1.553 -1.564 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -7.643 2.155 -1.201 0.00 0.00 -0.010 C ATOM 25 C LIG 1 -8.727 1.076 -1.330 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -8.417 -0.089 -0.380 0.00 0.00 -0.010 C ATOM 27 C LIG 1 -8.382 0.425 1.066 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -7.299 1.504 1.209 0.00 0.00 -0.010 C ATOM 29 C LIG 1 -7.605 2.665 0.249 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.045 -0.685 -0.738 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -5.929 0.900 0.854 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 32 ATOM 32 C LIG 1 4.987 0.655 1.227 0.00 0.00 +0.049 C BRANCH 32 33 ATOM 33 C LIG 1 5.751 0.325 -0.065 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 6.614 -0.899 0.140 0.00 0.00 +0.308 C ATOM 35 O LIG 1 7.315 -1.148 1.107 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 6.591 -1.728 -0.923 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 7.196 -2.459 -0.675 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 6.664 1.478 -0.512 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 5.889 2.616 -1.186 0.00 0.00 +0.036 C BRANCH 39 40 ATOM 40 C LIG 1 6.806 3.741 -1.599 0.00 0.00 -0.047 A ATOM 41 C LIG 1 7.506 3.679 -2.812 0.00 0.00 +0.003 A ATOM 42 C LIG 1 8.370 4.711 -3.184 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.542 5.812 -2.347 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.856 5.880 -1.135 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.992 4.849 -0.761 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 14