REMARK Name = BDB063629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.279 -0.176 -0.165 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.919 -0.294 0.544 0.00 0.00 +0.121 A ATOM 3 N LIG 1 2.168 -0.207 0.015 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 2.258 -0.000 -1.322 0.00 0.00 +0.126 A ATOM 5 C LIG 1 1.137 0.111 -2.134 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -0.128 0.029 -1.547 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.551 -0.545 2.003 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.236 -0.442 1.472 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.143 -0.352 2.355 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -1.838 -0.257 1.841 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -1.617 -0.266 0.463 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -2.657 -0.354 -0.400 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -3.370 -0.359 3.741 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -4.662 -0.458 4.256 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.913 -0.431 0.108 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -5.748 -0.550 3.392 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -10.339 -5.758 1.766 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -9.176 -4.890 2.170 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -8.874 -3.804 1.359 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -7.660 -3.048 1.723 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -7.635 -1.730 1.031 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -6.723 -0.650 1.139 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -7.059 0.342 0.301 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -8.180 -0.080 -0.321 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -8.544 -1.334 0.072 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.685 -2.169 -0.377 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -9.391 -3.642 -0.018 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -8.539 -5.148 3.192 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -8.800 0.812 -1.294 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -10.267 1.114 -0.989 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -10.811 2.135 -1.983 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -10.175 2.082 -3.260 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -9.756 0.774 -3.630 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -8.606 0.328 -2.737 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 3.620 0.062 -1.958 0.00 0.00 +0.265 C ATOM 36 N LIG 1 4.745 0.423 -1.210 0.00 0.00 -0.293 N ATOM 37 C LIG 1 6.053 0.472 -1.867 0.00 0.00 +0.127 C ATOM 38 C LIG 1 6.647 1.895 -1.846 0.00 0.00 +0.124 C ATOM 39 N LIG 1 6.545 2.542 -0.511 0.00 0.00 -0.326 N ATOM 40 C LIG 1 6.027 1.672 0.567 0.00 0.00 +0.124 C ATOM 41 C LIG 1 4.696 1.018 0.134 0.00 0.00 +0.127 C ATOM 42 O LIG 1 3.702 -0.200 -3.161 0.00 0.00 -0.268 OA BRANCH 39 43 ATOM 43 C LIG 1 7.632 3.332 -0.137 0.00 0.00 +0.043 A ATOM 44 C LIG 1 8.940 2.907 0.072 0.00 0.00 +0.070 A ATOM 45 C LIG 1 9.582 1.587 -0.021 0.00 0.00 +0.256 C ATOM 46 N LIG 1 10.904 1.755 0.283 0.00 0.00 -0.222 N ATOM 47 C LIG 1 11.180 3.052 0.609 0.00 0.00 +0.255 C ATOM 48 O LIG 1 12.238 3.547 0.947 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 9.024 0.542 -0.298 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 9.934 3.796 0.462 0.00 0.00 +0.051 A ATOM 51 C LIG 1 9.705 5.144 0.665 0.00 0.00 +0.014 A ATOM 52 C LIG 1 8.406 5.600 0.463 0.00 0.00 +0.003 A ATOM 53 C LIG 1 7.391 4.705 0.071 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 11.879 0.681 0.423 0.00 0.00 +0.171 C ATOM 55 C LIG 1 11.549 -0.123 1.684 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.124 0.386 2.720 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 11.787 -1.470 1.616 0.00 0.00 -0.255 N ATOM 58 H LIG 1 11.634 -1.970 2.482 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 11.506 -2.232 0.515 0.00 0.00 +0.219 C ATOM 60 O LIG 1 11.316 -3.441 0.622 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 11.338 -1.505 -0.796 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.081 -0.179 -0.826 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 39 43 ENDBRANCH 4 35 TORSDOF 6