REMARK Name = BDB043482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.540 1.318 -1.460 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.680 0.550 -0.913 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.849 1.278 -0.844 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.891 2.178 -1.314 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.651 -0.640 -0.600 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.108 0.641 -0.461 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 -3.690 0.079 -1.763 0.00 0.00 +0.233 C ATOM 8 O LIG 1 -4.171 0.855 -2.604 0.00 0.00 -0.288 OA BRANCH 7 9 ATOM 9 C LIG 1 -3.466 -1.401 -2.082 0.00 0.00 +0.401 C ATOM 10 F LIG 1 -4.397 -1.818 -3.007 0.00 0.00 -0.184 F ATOM 11 F LIG 1 -2.266 -1.547 -2.740 0.00 0.00 -0.184 F BRANCH 9 12 ATOM 12 C LIG 1 -3.556 -2.310 -0.861 0.00 0.00 +0.385 C ATOM 13 O LIG 1 -4.293 -2.115 0.101 0.00 0.00 -0.244 OA BRANCH 12 14 ATOM 14 O LIG 1 -2.758 -3.411 -0.998 0.00 0.00 -0.460 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.815 -4.327 0.102 0.00 0.00 +0.229 C ATOM 16 C LIG 1 -1.956 -5.531 -0.234 0.00 0.00 +0.048 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -4.017 1.692 0.203 0.00 0.00 +0.033 C BRANCH 17 18 ATOM 18 C LIG 1 -5.274 1.123 0.901 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -5.841 2.138 1.922 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -6.970 2.979 1.341 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -8.156 2.114 0.915 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.750 0.702 0.490 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -6.350 0.681 -0.113 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.755 0.741 -0.884 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.045 -0.167 -1.233 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.155 1.095 0.384 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.544 1.910 1.076 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.432 0.407 0.899 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.981 1.278 1.992 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 3.189 1.692 2.504 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.910 2.585 1.491 0.00 0.00 +0.098 S ATOM 32 O LIG 1 4.738 3.600 2.500 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.667 2.830 0.091 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.438 1.937 1.668 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.886 1.562 3.035 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.218 0.068 3.095 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.243 -0.337 2.174 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 8.344 0.512 1.022 0.00 0.00 +0.177 C ATOM 39 C LIG 1 6.990 1.085 0.591 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.119 -0.978 1.487 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 3.140 -2.071 0.443 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.359 -2.532 -0.075 0.00 0.00 +0.004 A ATOM 43 C LIG 1 4.380 -3.507 -1.073 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.186 -4.032 -1.561 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.970 -3.590 -1.044 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.947 -2.622 -0.039 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.592 1.237 -2.995 0.00 0.00 +0.058 C BRANCH 47 49 ATOM 48 C LIG 1 -0.372 3.193 -4.241 0.00 0.00 +0.004 C ATOM 49 C LIG 1 -0.514 1.978 -3.697 0.00 0.00 -0.032 C ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 18