REMARK Name = LIG001600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.685 0.980 -1.293 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.451 0.032 -1.713 0.00 0.00 +0.084 C BRANCH 2 6 ATOM 3 N LIG 1 -4.421 -0.399 -0.525 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -3.762 0.831 -0.998 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -2.329 0.963 -0.422 0.00 0.00 +0.103 C ATOM 6 N LIG 1 -1.430 -0.190 -0.646 0.00 0.00 -0.299 NA ATOM 7 C LIG 1 -2.200 -1.431 -0.880 0.00 0.00 +0.103 C ATOM 8 C LIG 1 -3.532 -1.492 -0.100 0.00 0.00 +0.120 C BRANCH 3 12 ATOM 9 C LIG 1 -8.553 -0.561 0.219 0.00 0.00 +0.125 A ATOM 10 N LIG 1 -7.723 -1.401 0.870 0.00 0.00 -0.238 NA ATOM 11 C LIG 1 -6.391 -1.322 0.601 0.00 0.00 +0.136 A ATOM 12 C LIG 1 -5.782 -0.437 -0.289 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -6.677 0.407 -0.946 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -8.054 0.350 -0.698 0.00 0.00 +0.045 A BRANCH 9 15 ATOM 15 N LIG 1 -9.888 -0.693 0.548 0.00 0.00 -0.268 N ATOM 16 H LIG 1 -10.042 -1.397 1.252 0.00 0.00 +0.156 HD BRANCH 15 25 ATOM 17 C LIG 1 -15.859 1.181 -0.314 0.00 0.00 +0.085 A ATOM 18 C LIG 1 -15.764 0.204 0.812 0.00 0.00 +0.264 A ATOM 19 O LIG 1 -16.777 -0.042 1.465 0.00 0.00 -0.267 OA ATOM 20 N LIG 1 -14.534 -0.391 1.058 0.00 0.00 -0.289 N ATOM 21 C LIG 1 -13.361 0.030 0.369 0.00 0.00 +0.149 A ATOM 22 C LIG 1 -13.472 0.975 -0.636 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -12.264 1.333 -1.202 0.00 0.00 +0.126 A ATOM 24 N LIG 1 -11.070 0.821 -0.848 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 -11.059 -0.098 0.121 0.00 0.00 +0.222 A ATOM 26 N LIG 1 -12.176 -0.506 0.736 0.00 0.00 -0.196 NA ATOM 27 C LIG 1 -14.775 1.536 -1.036 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -14.802 2.456 -2.231 0.00 0.00 +0.045 C BRANCH 20 29 ATOM 29 C LIG 1 -14.385 -1.363 2.155 0.00 0.00 +0.092 C ATOM 30 C LIG 1 -15.386 -2.539 2.122 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -16.090 -2.526 3.477 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -15.102 -1.844 4.408 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -14.529 -0.728 3.548 0.00 0.00 +0.025 C ENDBRANCH 20 29 BRANCH 17 35 ATOM 34 C LIG 1 -18.371 0.846 -0.785 0.00 0.00 +0.092 C ATOM 35 C LIG 1 -17.196 1.777 -0.627 0.00 0.00 +0.166 C ATOM 36 O LIG 1 -17.325 2.993 -0.764 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 1.425 0.574 -0.014 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 2.095 -0.795 -0.113 0.00 0.00 +0.229 C BRANCH 38 39 ATOM 39 O LIG 1 2.824 -1.089 1.080 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 4.157 -0.787 1.121 0.00 0.00 +0.121 A ATOM 41 C LIG 1 4.829 0.087 0.263 0.00 0.00 +0.050 A ATOM 42 C LIG 1 6.202 0.337 0.429 0.00 0.00 -0.030 A ATOM 43 C LIG 1 6.892 -0.305 1.467 0.00 0.00 +0.005 A ATOM 44 C LIG 1 6.225 -1.175 2.326 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.861 -1.408 2.155 0.00 0.00 +0.045 A BRANCH 42 46 ATOM 46 C LIG 1 6.921 1.322 -0.469 0.00 0.00 +0.119 C BRANCH 46 47 ATOM 47 N LIG 1 8.071 0.731 -1.166 0.00 0.00 -0.298 NA ATOM 48 C LIG 1 8.992 1.775 -1.636 0.00 0.00 +0.085 C ATOM 49 C LIG 1 9.894 1.338 -2.798 0.00 0.00 +0.023 C ATOM 50 C LIG 1 10.214 -0.162 -2.769 0.00 0.00 +0.021 C ATOM 51 C LIG 1 8.904 -0.981 -2.733 0.00 0.00 +0.023 C ATOM 52 C LIG 1 7.687 -0.183 -2.239 0.00 0.00 +0.085 C BRANCH 50 53 ATOM 53 C LIG 1 11.239 -0.483 -1.682 0.00 0.00 -0.044 A ATOM 54 C LIG 1 12.605 -0.266 -1.963 0.00 0.00 +0.009 A ATOM 55 C LIG 1 13.546 -0.535 -0.983 0.00 0.00 -0.018 A ATOM 56 C LIG 1 15.030 -0.412 -1.026 0.00 0.00 +0.144 C ATOM 57 N LIG 1 15.430 -0.733 0.345 0.00 0.00 -0.282 N ATOM 58 C LIG 1 14.348 -1.220 1.074 0.00 0.00 +0.248 C ATOM 59 O LIG 1 14.344 -1.731 2.177 0.00 0.00 -0.270 OA ATOM 60 C LIG 1 13.148 -1.019 0.257 0.00 0.00 +0.042 A ATOM 61 C LIG 1 11.826 -1.244 0.578 0.00 0.00 +0.013 A ATOM 62 C LIG 1 10.869 -0.963 -0.402 0.00 0.00 +0.004 A BRANCH 57 63 ATOM 63 C LIG 1 16.832 -1.009 0.692 0.00 0.00 +0.163 C ATOM 64 C LIG 1 17.785 -0.173 -0.179 0.00 0.00 +0.240 C ATOM 65 O LIG 1 18.010 -0.434 -1.361 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 18.263 0.994 0.371 0.00 0.00 -0.255 N ATOM 67 H LIG 1 18.795 1.587 -0.249 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 17.887 1.568 1.558 0.00 0.00 +0.219 C ATOM 69 O LIG 1 18.178 2.734 1.810 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 17.058 0.722 2.493 0.00 0.00 +0.098 C ATOM 71 C LIG 1 17.196 -0.756 2.159 0.00 0.00 +0.041 C ENDBRANCH 57 63 ENDBRANCH 50 53 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 15