REMARK Name = BDB054076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.429 -0.602 -0.796 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.731 -0.257 -1.142 0.00 0.00 +0.152 A ATOM 3 O LIG 1 2.108 0.801 -1.942 0.00 0.00 -0.458 OA ATOM 4 C LIG 1 3.498 0.864 -1.917 0.00 0.00 +0.127 C ATOM 5 C LIG 1 4.095 -0.352 -1.237 0.00 0.00 +0.117 C ATOM 6 C LIG 1 4.774 -1.300 -2.232 0.00 0.00 +0.033 C ATOM 7 C LIG 1 5.105 0.202 -0.236 0.00 0.00 +0.169 C ATOM 8 O LIG 1 5.202 -0.208 0.923 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 6.091 1.227 -0.770 0.00 0.00 +0.192 C ATOM 10 C LIG 1 5.608 1.990 -1.985 0.00 0.00 +0.177 C ATOM 11 O LIG 1 6.368 2.667 -2.674 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 4.170 1.945 -2.321 0.00 0.00 +0.090 C ATOM 13 C LIG 1 2.846 -0.962 -0.673 0.00 0.00 +0.058 A ATOM 14 C LIG 1 2.670 -2.062 0.136 0.00 0.00 +0.128 A ATOM 15 C LIG 1 1.379 -2.437 0.514 0.00 0.00 +0.092 A ATOM 16 C LIG 1 0.254 -1.715 0.059 0.00 0.00 +0.139 A ENDROOT BRANCH 1 19 ATOM 17 N LIG 1 -1.848 0.257 -0.597 0.00 0.00 -0.307 N ATOM 18 H LIG 1 -1.937 -0.401 0.170 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.699 0.207 -1.350 0.00 0.00 +0.251 C ATOM 20 O LIG 1 -0.593 0.790 -2.424 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -3.051 0.865 -1.109 0.00 0.00 +0.140 C BRANCH 21 29 ATOM 22 C LIG 1 -5.450 1.913 1.641 0.00 0.00 +0.121 A ATOM 23 C LIG 1 -6.173 0.739 1.852 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -5.911 -0.426 1.117 0.00 0.00 -0.014 A ATOM 25 C LIG 1 -4.897 -0.423 0.129 0.00 0.00 -0.013 A ATOM 26 C LIG 1 -4.667 -1.629 -0.576 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -5.410 -2.784 -0.320 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.403 -2.767 0.650 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.169 0.779 -0.095 0.00 0.00 -0.019 A ATOM 30 C LIG 1 -6.651 -1.595 1.363 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.450 1.927 0.673 0.00 0.00 +0.051 A BRANCH 22 33 ATOM 32 C LIG 1 -5.112 4.185 2.259 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.813 2.960 2.441 0.00 0.00 -0.495 OA ENDBRANCH 22 33 ENDBRANCH 21 29 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 9 34 ATOM 34 C LIG 1 6.495 2.195 0.316 0.00 0.00 +0.148 C ATOM 35 O LIG 1 5.774 3.142 0.635 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 7.801 1.935 1.019 0.00 0.00 +0.087 C ENDBRANCH 9 34 BRANCH 14 37 ATOM 37 O LIG 1 3.757 -2.780 0.522 0.00 0.00 -0.506 OA ATOM 38 H LIG 1 3.528 -3.321 1.297 0.00 0.00 +0.292 HD ENDBRANCH 14 37 BRANCH 16 39 ATOM 39 O LIG 1 -1.038 -2.054 0.386 0.00 0.00 -0.494 OA ATOM 40 C LIG 1 -1.250 -3.143 1.277 0.00 0.00 +0.277 C ENDBRANCH 16 39 TORSDOF 7