REMARK Name = LIG001452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.717 0.229 -2.441 0.00 0.00 +0.127 C ATOM 2 C LIG 1 -2.092 0.829 -1.178 0.00 0.00 +0.134 C ATOM 3 N LIG 1 -0.928 1.681 -1.466 0.00 0.00 -0.299 N ATOM 4 C LIG 1 0.027 2.047 -0.521 0.00 0.00 +0.216 C ATOM 5 O LIG 1 0.976 2.777 -0.807 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 -0.819 2.225 -2.821 0.00 0.00 +0.108 C ATOM 7 C LIG 1 -2.190 2.543 -3.405 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -3.107 1.318 -3.459 0.00 0.00 +0.030 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.114 -3.816 -1.272 0.00 0.00 +0.131 A ATOM 10 C LIG 1 -4.980 -2.446 -1.541 0.00 0.00 +0.086 A ATOM 11 C LIG 1 -5.779 -1.262 -1.539 0.00 0.00 +0.105 A ATOM 12 N LIG 1 -5.032 -0.173 -1.804 0.00 0.00 -0.168 NA ATOM 13 N LIG 1 -3.811 -0.666 -2.092 0.00 0.00 -0.241 N ATOM 14 C LIG 1 -3.717 -2.018 -1.914 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -2.613 -2.772 -2.055 0.00 0.00 -0.216 NA ATOM 16 C LIG 1 -2.868 -4.064 -1.798 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -4.036 -4.614 -1.418 0.00 0.00 -0.220 NA BRANCH 11 18 ATOM 18 C LIG 1 -7.212 -1.113 -1.275 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -7.676 -0.030 -0.512 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -9.042 0.133 -0.261 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.956 -0.797 -0.761 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -9.509 -1.855 -1.553 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -8.144 -2.011 -1.811 0.00 0.00 +0.014 A BRANCH 21 24 ATOM 24 O LIG 1 -11.317 -0.691 -0.585 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 -11.770 -0.281 0.649 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -12.709 0.750 0.674 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -13.224 1.189 1.894 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -12.812 0.584 3.082 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.893 -0.466 3.053 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -11.376 -0.907 1.834 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 11 18 BRANCH 9 31 ATOM 31 N LIG 1 -6.275 -4.431 -0.826 0.00 0.00 -0.342 N ATOM 32 H LIG 1 -6.068 -5.361 -0.479 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 -6.859 -3.862 -0.227 0.00 0.00 +0.144 HD ENDBRANCH 9 31 ENDBRANCH 1 13 BRANCH 4 34 ATOM 34 C LIG 1 -0.159 1.498 0.888 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 0.877 1.988 1.907 0.00 0.00 +0.009 C BRANCH 35 36 ATOM 36 C LIG 1 2.111 1.083 2.037 0.00 0.00 +0.002 C BRANCH 36 37 ATOM 37 C LIG 1 3.059 1.056 0.832 0.00 0.00 +0.019 C BRANCH 37 38 ATOM 38 C LIG 1 3.807 2.371 0.580 0.00 0.00 +0.101 C BRANCH 38 39 ATOM 39 N LIG 1 4.773 2.662 1.639 0.00 0.00 -0.344 N ATOM 40 H LIG 1 4.339 2.915 2.522 0.00 0.00 +0.146 HD BRANCH 39 41 ATOM 41 C LIG 1 5.990 2.001 1.766 0.00 0.00 +0.028 A ATOM 42 C LIG 1 6.570 1.246 0.737 0.00 0.00 +0.036 A ATOM 43 C LIG 1 7.821 0.695 0.952 0.00 0.00 +0.051 A ATOM 44 C LIG 1 8.648 -0.136 0.081 0.00 0.00 +0.255 C ATOM 45 N LIG 1 9.788 -0.427 0.782 0.00 0.00 -0.222 N ATOM 46 C LIG 1 9.796 0.189 2.003 0.00 0.00 +0.254 C ATOM 47 O LIG 1 10.669 0.204 2.849 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 8.330 -0.492 -1.037 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 8.518 0.887 2.127 0.00 0.00 +0.050 A ATOM 50 C LIG 1 8.007 1.649 3.153 0.00 0.00 +0.015 A ATOM 51 C LIG 1 6.738 2.210 2.955 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 10.920 -1.121 0.187 0.00 0.00 +0.171 C ATOM 53 C LIG 1 11.967 -0.095 -0.260 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.717 1.087 -0.491 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.236 -0.591 -0.463 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.926 0.081 -0.771 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.715 -1.837 -0.145 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.897 -2.122 -0.310 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.699 -2.846 0.341 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.564 -2.167 1.093 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 13