REMARK Name = LIG000961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 1.626 -0.086 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.917 1.246 -0.850 0.00 0.00 +0.084 C BRANCH 2 6 ATOM 3 N LIG 1 -4.829 0.598 0.305 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -3.915 1.657 0.760 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -2.499 1.098 1.038 0.00 0.00 +0.103 C ATOM 6 N LIG 1 -1.849 0.398 -0.091 0.00 0.00 -0.299 NA ATOM 7 C LIG 1 -2.864 -0.174 -1.010 0.00 0.00 +0.103 C ATOM 8 C LIG 1 -4.200 -0.571 -0.339 0.00 0.00 +0.120 C BRANCH 3 12 ATOM 9 C LIG 1 -9.014 0.925 0.522 0.00 0.00 +0.125 A ATOM 10 N LIG 1 -8.452 -0.266 0.265 0.00 0.00 -0.238 NA ATOM 11 C LIG 1 -7.094 -0.333 0.208 0.00 0.00 +0.136 A ATOM 12 C LIG 1 -6.203 0.728 0.392 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -6.828 1.943 0.676 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -8.223 2.047 0.744 0.00 0.00 +0.045 A BRANCH 9 15 ATOM 15 N LIG 1 -10.407 1.079 0.583 0.00 0.00 -0.268 N ATOM 16 H LIG 1 -10.707 1.472 1.463 0.00 0.00 +0.156 HD BRANCH 15 25 ATOM 17 C LIG 1 -15.619 -2.414 -0.208 0.00 0.00 +0.085 A ATOM 18 C LIG 1 -15.754 -1.522 0.981 0.00 0.00 +0.264 A ATOM 19 O LIG 1 -16.824 -1.509 1.589 0.00 0.00 -0.267 OA ATOM 20 N LIG 1 -14.661 -0.747 1.345 0.00 0.00 -0.289 N ATOM 21 C LIG 1 -13.479 -0.716 0.552 0.00 0.00 +0.149 A ATOM 22 C LIG 1 -13.396 -1.531 -0.566 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -12.200 -1.425 -1.249 0.00 0.00 +0.126 A ATOM 24 N LIG 1 -11.198 -0.596 -0.908 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 -11.363 0.149 0.187 0.00 0.00 +0.222 A ATOM 26 N LIG 1 -12.486 0.124 0.919 0.00 0.00 -0.196 NA ATOM 27 C LIG 1 -14.504 -2.418 -0.969 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -14.319 -3.242 -2.219 0.00 0.00 +0.045 C BRANCH 20 29 ATOM 29 C LIG 1 -14.741 0.146 2.515 0.00 0.00 +0.092 C ATOM 30 C LIG 1 -15.692 1.335 2.300 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -16.235 1.633 3.688 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -16.430 0.250 4.287 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -15.207 -0.534 3.822 0.00 0.00 +0.025 C ENDBRANCH 20 29 BRANCH 17 35 ATOM 34 C LIG 1 -18.129 -2.688 -0.709 0.00 0.00 +0.092 C ATOM 35 C LIG 1 -16.766 -3.311 -0.553 0.00 0.00 +0.166 C ATOM 36 O LIG 1 -16.593 -4.519 -0.715 0.00 0.00 -0.292 OA ENDBRANCH 17 35 ENDBRANCH 15 25 ENDBRANCH 9 15 ENDBRANCH 3 12 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 1.145 0.447 0.495 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 1.579 -0.607 -0.527 0.00 0.00 +0.229 C BRANCH 38 39 ATOM 39 O LIG 1 2.131 -0.041 -1.715 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 3.417 0.421 -1.702 0.00 0.00 +0.121 A ATOM 41 C LIG 1 3.820 1.031 -2.892 0.00 0.00 +0.046 A ATOM 42 C LIG 1 5.096 1.586 -3.013 0.00 0.00 +0.008 A ATOM 43 C LIG 1 5.989 1.548 -1.936 0.00 0.00 -0.033 A ATOM 44 C LIG 1 5.591 0.912 -0.753 0.00 0.00 +0.008 A ATOM 45 C LIG 1 4.315 0.346 -0.639 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 7.353 2.196 -2.051 0.00 0.00 +0.119 C BRANCH 46 47 ATOM 47 N LIG 1 8.280 1.471 -2.937 0.00 0.00 -0.298 NA ATOM 48 C LIG 1 8.604 0.138 -2.401 0.00 0.00 +0.085 C ATOM 49 C LIG 1 9.903 -0.441 -2.966 0.00 0.00 +0.023 C ATOM 50 C LIG 1 11.117 0.471 -2.701 0.00 0.00 +0.021 C ATOM 51 C LIG 1 10.691 1.920 -2.417 0.00 0.00 +0.023 C ATOM 52 C LIG 1 9.464 2.284 -3.249 0.00 0.00 +0.085 C BRANCH 50 53 ATOM 53 C LIG 1 12.062 -0.031 -1.615 0.00 0.00 -0.044 A ATOM 54 C LIG 1 13.447 -0.062 -1.874 0.00 0.00 +0.009 A ATOM 55 C LIG 1 14.305 -0.493 -0.876 0.00 0.00 -0.018 A ATOM 56 C LIG 1 15.792 -0.603 -0.878 0.00 0.00 +0.144 C ATOM 57 N LIG 1 16.073 -1.178 0.431 0.00 0.00 -0.282 N ATOM 58 C LIG 1 14.934 -1.272 1.211 0.00 0.00 +0.248 C ATOM 59 O LIG 1 14.843 -1.575 2.383 0.00 0.00 -0.270 OA ATOM 60 C LIG 1 13.804 -0.882 0.362 0.00 0.00 +0.042 A ATOM 61 C LIG 1 12.457 -0.856 0.661 0.00 0.00 +0.013 A ATOM 62 C LIG 1 11.585 -0.424 -0.341 0.00 0.00 +0.004 A BRANCH 57 63 ATOM 63 C LIG 1 17.442 -1.327 0.910 0.00 0.00 +0.163 C ATOM 64 C LIG 1 17.795 -0.188 1.866 0.00 0.00 +0.240 C ATOM 65 O LIG 1 17.814 0.990 1.506 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 18.049 -0.522 3.171 0.00 0.00 -0.255 N ATOM 67 H LIG 1 18.280 0.245 3.787 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 17.979 -1.753 3.768 0.00 0.00 +0.219 C ATOM 69 O LIG 1 18.269 -1.887 4.956 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 17.522 -2.911 2.921 0.00 0.00 +0.098 C ATOM 71 C LIG 1 17.812 -2.708 1.445 0.00 0.00 +0.041 C ENDBRANCH 57 63 ENDBRANCH 50 53 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 15