REMARK Name = BDB056089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.048 1.850 -0.836 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.243 0.884 -0.479 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.784 1.276 -1.300 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.602 1.345 -2.297 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.114 0.682 0.729 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.630 0.777 -1.156 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 3.923 0.707 -0.214 0.00 0.00 +0.234 C ATOM 8 N LIG 1 2.591 0.386 -0.125 0.00 0.00 -0.302 N ATOM 9 H LIG 1 2.190 0.144 0.777 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.415 1.220 -1.219 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.758 0.405 1.051 0.00 0.00 +0.165 C BRANCH 11 13 ATOM 12 C LIG 1 6.518 -1.070 0.189 0.00 0.00 +0.401 C ATOM 13 N LIG 1 6.128 0.168 0.606 0.00 0.00 -0.270 N ATOM 14 H LIG 1 6.578 0.907 0.082 0.00 0.00 +0.153 HD ATOM 15 O LIG 1 5.908 -2.104 0.404 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 O LIG 1 7.663 -0.949 -0.519 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 8.214 -2.169 -1.026 0.00 0.00 +0.269 C BRANCH 17 21 ATOM 18 C LIG 1 11.539 -3.307 1.492 0.00 0.00 +0.120 A ATOM 19 C LIG 1 10.352 -4.044 1.507 0.00 0.00 +0.046 A ATOM 20 C LIG 1 9.274 -3.680 0.696 0.00 0.00 +0.010 A ATOM 21 C LIG 1 9.378 -2.580 -0.163 0.00 0.00 -0.010 A ATOM 22 C LIG 1 10.573 -1.849 -0.184 0.00 0.00 +0.010 A ATOM 23 C LIG 1 11.646 -2.209 0.639 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 13.677 -2.965 2.468 0.00 0.00 +0.277 C ATOM 25 O LIG 1 12.506 -3.763 2.343 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 26 ATOM 26 C LIG 1 4.710 1.537 2.103 0.00 0.00 +0.012 C ATOM 27 C LIG 1 5.041 2.921 1.535 0.00 0.00 +0.009 C ATOM 28 C LIG 1 3.369 1.586 2.843 0.00 0.00 +0.009 C ENDBRANCH 11 26 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 29 ATOM 29 C LIG 1 1.706 -0.146 -2.380 0.00 0.00 +0.039 C BRANCH 29 30 ATOM 30 C LIG 1 1.232 -1.578 -2.124 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 -0.145 -1.862 -2.702 0.00 0.00 +0.130 C ATOM 32 O LIG 1 -0.855 -0.983 -3.190 0.00 0.00 -0.298 OA ATOM 33 C LIG 1 -0.597 -3.297 -2.653 0.00 0.00 +0.086 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 34 ATOM 34 C LIG 1 -1.821 3.314 -0.390 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -2.961 4.088 -0.401 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -3.856 3.668 -0.632 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -0.729 3.764 -0.048 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -3.019 5.430 0.173 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 C LIG 1 -4.380 5.524 0.886 0.00 0.00 +0.247 C ATOM 40 N LIG 1 -4.481 6.560 1.804 0.00 0.00 -0.252 N ATOM 41 H LIG 1 -3.712 7.211 1.959 0.00 0.00 +0.169 HD ATOM 42 O LIG 1 -5.313 4.762 0.621 0.00 0.00 -0.272 OA BRANCH 40 43 ATOM 43 N LIG 1 -5.695 6.761 2.493 0.00 0.00 -0.254 NA ATOM 44 H LIG 1 -6.460 6.535 1.844 0.00 0.00 +0.140 HD ATOM 45 H LIG 1 -5.773 6.025 3.201 0.00 0.00 +0.140 HD ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 46 ATOM 46 C LIG 1 -2.932 6.522 -0.905 0.00 0.00 +0.034 C BRANCH 46 47 ATOM 47 C LIG 1 -1.556 6.663 -1.587 0.00 0.00 -0.015 C ATOM 48 C LIG 1 -1.661 7.629 -2.771 0.00 0.00 +0.007 C ATOM 49 C LIG 1 -0.480 7.155 -0.618 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 35 38 ENDBRANCH 1 34 BRANCH 1 50 ATOM 50 C LIG 1 -2.811 1.078 0.255 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 -3.515 -0.145 -0.252 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -4.806 -0.193 -0.879 0.00 0.00 +0.005 A ATOM 53 C LIG 1 -5.104 -1.534 -1.155 0.00 0.00 +0.072 A ATOM 54 C LIG 1 -6.304 -1.911 -1.783 0.00 0.00 +0.028 A ATOM 55 C LIG 1 -7.218 -0.909 -2.119 0.00 0.00 +0.002 A ATOM 56 C LIG 1 -6.950 0.427 -1.841 0.00 0.00 +0.001 A ATOM 57 N LIG 1 -4.037 -2.262 -0.675 0.00 0.00 -0.218 N ATOM 58 C LIG 1 -5.753 0.797 -1.224 0.00 0.00 +0.010 A ATOM 59 C LIG 1 -3.059 -1.446 -0.170 0.00 0.00 +0.116 A BRANCH 57 60 ATOM 60 S LIG 1 -3.943 -3.964 -0.682 0.00 0.00 +0.085 S ATOM 61 O LIG 1 -2.724 -4.316 0.022 0.00 0.00 -0.148 OA ATOM 62 O LIG 1 -4.122 -4.298 -2.081 0.00 0.00 -0.148 OA BRANCH 60 63 ATOM 63 C LIG 1 -5.338 -4.545 0.293 0.00 0.00 +0.117 A ATOM 64 C LIG 1 -5.590 -4.001 1.577 0.00 0.00 -0.023 A ATOM 65 C LIG 1 -4.695 -3.025 2.293 0.00 0.00 +0.046 C ATOM 66 C LIG 1 -6.765 -4.376 2.254 0.00 0.00 +0.008 A ATOM 67 C LIG 1 -7.660 -5.298 1.711 0.00 0.00 -0.050 A ATOM 68 C LIG 1 -8.893 -5.694 2.467 0.00 0.00 +0.044 C ATOM 69 C LIG 1 -7.352 -5.899 0.492 0.00 0.00 +0.008 A ATOM 70 C LIG 1 -6.191 -5.552 -0.225 0.00 0.00 -0.023 A ATOM 71 C LIG 1 -5.951 -6.290 -1.515 0.00 0.00 +0.046 C ENDBRANCH 60 63 ENDBRANCH 57 60 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 23