REMARK Name = BDB053601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.252 -0.749 -0.048 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.153 -1.111 -0.659 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.254 -1.264 0.411 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.564 -1.393 -0.240 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.614 -0.599 0.198 0.00 0.00 +0.219 C ATOM 6 O LIG 1 3.517 0.131 1.189 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.645 -2.326 -1.365 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.411 -3.213 -1.479 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.116 -2.398 -1.531 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.884 -0.559 -0.654 0.00 0.00 +0.079 C ATOM 11 C LIG 1 6.078 0.040 0.099 0.00 0.00 +0.045 C ATOM 12 C LIG 1 5.927 1.557 -0.037 0.00 0.00 +0.132 C ATOM 13 C LIG 1 4.974 1.800 -1.240 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.715 0.406 -1.828 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 3.718 2.468 -0.864 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 3.984 3.302 -0.328 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 3.238 1.901 -0.160 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 5.407 2.118 1.170 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 4.655 1.551 1.449 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.380 -0.605 -1.109 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -3.744 -0.947 -0.889 0.00 0.00 -0.012 A ATOM 22 C LIG 1 -4.684 -0.761 -1.932 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -4.320 -0.231 -3.165 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -3.005 0.138 -3.381 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.058 -0.039 -2.369 0.00 0.00 +0.007 A BRANCH 21 26 ATOM 26 C LIG 1 -4.289 -1.470 0.372 0.00 0.00 -0.017 A ATOM 27 C LIG 1 -4.372 -2.854 0.600 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -4.891 -3.362 1.799 0.00 0.00 -0.050 A ATOM 29 C LIG 1 -4.984 -4.844 2.014 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -5.370 -2.471 2.765 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -5.313 -1.096 2.546 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -4.779 -0.599 1.356 0.00 0.00 +0.008 A ENDBRANCH 21 26 ENDBRANCH 1 20 BRANCH 1 33 ATOM 33 O LIG 1 -1.513 -1.857 0.830 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -2.155 -1.570 1.502 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -1.218 0.534 0.838 0.00 0.00 +0.040 C BRANCH 35 36 ATOM 36 C LIG 1 -0.626 1.791 0.188 0.00 0.00 +0.005 C BRANCH 36 37 ATOM 37 C LIG 1 -0.645 2.973 1.158 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 -0.008 4.214 0.543 0.00 0.00 +0.159 C BRANCH 38 40 ATOM 39 C LIG 1 0.521 6.462 1.005 0.00 0.00 +0.193 C ATOM 40 O LIG 1 -0.092 5.276 1.493 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12