REMARK Name = LIG000745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.377 -3.020 -0.913 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.480 -2.537 -0.072 0.00 0.00 -0.301 NA ATOM 3 C LIG 1 -1.140 -1.641 1.067 0.00 0.00 +0.092 C ATOM 4 C LIG 1 -2.315 -0.795 0.653 0.00 0.00 -0.003 C ATOM 5 C LIG 1 -2.288 0.700 0.805 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -3.802 0.624 1.170 0.00 0.00 -0.008 C ATOM 7 C LIG 1 -3.622 -0.911 1.397 0.00 0.00 +0.013 C ATOM 8 C LIG 1 -2.193 -1.398 -0.725 0.00 0.00 +0.092 C BRANCH 6 9 ATOM 9 C LIG 1 -4.764 1.028 0.052 0.00 0.00 +0.022 C BRANCH 9 10 ATOM 10 C LIG 1 -6.211 0.904 0.530 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 N LIG 1 -7.138 1.091 -0.593 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -7.778 0.287 -0.643 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 -7.886 2.277 -0.546 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -9.249 2.293 -0.287 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -10.180 1.194 -0.025 0.00 0.00 +0.256 C ATOM 16 N LIG 1 -11.401 1.756 0.226 0.00 0.00 -0.222 N ATOM 17 C LIG 1 -11.362 3.117 0.086 0.00 0.00 +0.255 C ATOM 18 O LIG 1 -12.266 3.921 0.206 0.00 0.00 -0.270 OA ATOM 19 O LIG 1 -9.871 0.016 -0.045 0.00 0.00 -0.269 OA ATOM 20 C LIG 1 -9.978 3.469 -0.220 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -9.397 4.707 -0.407 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -8.025 4.730 -0.662 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -7.281 3.531 -0.724 0.00 0.00 +0.024 A BRANCH 16 24 ATOM 24 C LIG 1 -12.636 1.016 0.434 0.00 0.00 +0.171 C ATOM 25 C LIG 1 -13.089 0.402 -0.895 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -12.780 0.853 -1.996 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 -13.945 -0.671 -0.797 0.00 0.00 -0.255 N ATOM 28 H LIG 1 -14.251 -1.075 -1.673 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -14.347 -1.330 0.339 0.00 0.00 +0.219 C ATOM 30 O LIG 1 -15.084 -2.310 0.278 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 -13.889 -0.747 1.655 0.00 0.00 +0.098 C ATOM 32 C LIG 1 -12.541 -0.058 1.514 0.00 0.00 +0.041 C ENDBRANCH 16 24 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 36 ATOM 33 C LIG 1 4.016 -2.727 -0.730 0.00 0.00 +0.107 C ATOM 34 C LIG 1 3.288 -2.209 -1.977 0.00 0.00 +0.027 C ATOM 35 C LIG 1 1.864 -2.759 -2.061 0.00 0.00 +0.007 C ATOM 36 C LIG 1 1.050 -2.434 -0.792 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.789 -2.990 0.442 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.211 -2.441 0.545 0.00 0.00 +0.027 C BRANCH 33 45 ATOM 39 C LIG 1 9.745 -1.607 -0.306 0.00 0.00 +0.143 A ATOM 40 C LIG 1 9.298 -0.238 -0.094 0.00 0.00 +0.077 A ATOM 41 C LIG 1 7.941 0.144 -0.120 0.00 0.00 +0.038 A ATOM 42 C LIG 1 7.116 -0.949 -0.357 0.00 0.00 +0.022 A ATOM 43 C LIG 1 7.511 -2.314 -0.563 0.00 0.00 +0.096 A ATOM 44 N LIG 1 6.414 -3.068 -0.746 0.00 0.00 -0.171 NA ATOM 45 N LIG 1 5.377 -2.208 -0.638 0.00 0.00 -0.267 N ATOM 46 C LIG 1 5.752 -0.911 -0.424 0.00 0.00 +0.117 A ATOM 47 C LIG 1 8.864 -2.686 -0.549 0.00 0.00 +0.077 A BRANCH 40 48 ATOM 48 N LIG 1 10.325 0.700 0.154 0.00 0.00 -0.277 N ATOM 49 H LIG 1 11.269 0.314 0.156 0.00 0.00 +0.155 HD ATOM 50 C LIG 1 10.229 2.050 0.415 0.00 0.00 +0.267 C ATOM 51 O LIG 1 9.209 2.726 0.464 0.00 0.00 -0.268 OA BRANCH 50 52 ATOM 52 C LIG 1 11.564 2.693 0.659 0.00 0.00 +0.126 A ATOM 53 N LIG 1 12.652 1.874 0.575 0.00 0.00 -0.238 NA ATOM 54 C LIG 1 13.879 2.432 0.788 0.00 0.00 +0.144 A ATOM 55 C LIG 1 14.029 3.790 1.081 0.00 0.00 +0.032 A ATOM 56 C LIG 1 12.898 4.602 1.164 0.00 0.00 +0.004 A ATOM 57 C LIG 1 11.642 4.048 0.949 0.00 0.00 +0.033 A BRANCH 54 58 ATOM 58 C LIG 1 15.127 1.561 0.699 0.00 0.00 +0.434 C ATOM 59 F LIG 1 15.873 1.602 1.841 0.00 0.00 -0.164 F ATOM 60 F LIG 1 14.872 0.242 0.469 0.00 0.00 -0.164 F ATOM 61 F LIG 1 15.968 1.958 -0.301 0.00 0.00 -0.164 F ENDBRANCH 54 58 ENDBRANCH 50 52 ENDBRANCH 40 48 BRANCH 39 63 ATOM 62 C LIG 1 11.641 -3.068 -0.453 0.00 0.00 +0.277 C ATOM 63 O LIG 1 11.122 -1.760 -0.241 0.00 0.00 -0.493 OA ENDBRANCH 39 63 ENDBRANCH 33 45 ENDBRANCH 1 36 TORSDOF 12