REMARK Name = LIG000781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -2.775 -1.659 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.747 -1.950 -1.575 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 1.587 -2.249 -2.694 0.00 0.00 -0.374 OA BRANCH 3 4 ATOM 4 C LIG 1 2.586 -1.257 -2.937 0.00 0.00 +0.201 C BRANCH 4 5 ATOM 5 C LIG 1 3.673 -1.220 -1.864 0.00 0.00 +0.257 C BRANCH 5 6 ATOM 6 O LIG 1 4.646 -0.245 -2.239 0.00 0.00 -0.490 OA BRANCH 6 7 ATOM 7 C LIG 1 5.695 -0.055 -1.383 0.00 0.00 +0.121 A ATOM 8 C LIG 1 5.911 -0.732 -0.183 0.00 0.00 +0.046 A ATOM 9 C LIG 1 7.033 -0.435 0.598 0.00 0.00 +0.008 A ATOM 10 C LIG 1 7.961 0.532 0.187 0.00 0.00 -0.033 A ATOM 11 C LIG 1 7.734 1.213 -1.016 0.00 0.00 +0.008 A ATOM 12 C LIG 1 6.610 0.918 -1.792 0.00 0.00 +0.046 A BRANCH 10 13 ATOM 13 C LIG 1 9.172 0.855 1.038 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 N LIG 1 9.971 -0.330 1.406 0.00 0.00 -0.298 NA ATOM 15 C LIG 1 10.617 -0.930 0.230 0.00 0.00 +0.085 C ATOM 16 C LIG 1 11.391 -2.196 0.600 0.00 0.00 +0.023 C ATOM 17 C LIG 1 12.367 -2.022 1.773 0.00 0.00 +0.021 C ATOM 18 C LIG 1 11.753 -1.183 2.903 0.00 0.00 +0.023 C ATOM 19 C LIG 1 10.967 0.035 2.423 0.00 0.00 +0.085 C BRANCH 17 20 ATOM 20 C LIG 1 13.762 -1.566 1.354 0.00 0.00 -0.044 A ATOM 21 C LIG 1 14.008 -0.326 0.738 0.00 0.00 +0.009 A ATOM 22 C LIG 1 15.306 0.005 0.383 0.00 0.00 -0.018 A ATOM 23 C LIG 1 15.830 1.245 -0.261 0.00 0.00 +0.144 C ATOM 24 N LIG 1 17.240 0.935 -0.457 0.00 0.00 -0.282 N ATOM 25 C LIG 1 17.595 -0.258 0.157 0.00 0.00 +0.248 C ATOM 26 O LIG 1 18.705 -0.732 0.304 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 16.353 -0.873 0.638 0.00 0.00 +0.042 A ATOM 28 C LIG 1 16.164 -2.094 1.248 0.00 0.00 +0.013 A ATOM 29 C LIG 1 14.857 -2.436 1.603 0.00 0.00 +0.004 A BRANCH 24 30 ATOM 30 C LIG 1 18.190 1.955 -0.884 0.00 0.00 +0.163 C ATOM 31 C LIG 1 18.762 2.724 0.317 0.00 0.00 +0.240 C ATOM 32 O LIG 1 18.130 2.933 1.352 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 20.003 3.290 0.135 0.00 0.00 -0.255 N ATOM 34 H LIG 1 20.361 3.825 0.913 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 20.753 3.323 -1.014 0.00 0.00 +0.219 C ATOM 36 O LIG 1 21.775 4.001 -1.083 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 20.208 2.568 -2.203 0.00 0.00 +0.098 C ATOM 38 C LIG 1 19.317 1.417 -1.765 0.00 0.00 +0.041 C ENDBRANCH 24 30 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 O LIG 1 -1.400 -2.211 -2.654 0.00 0.00 -0.376 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.728 -1.946 -2.191 0.00 0.00 +0.175 C BRANCH 40 41 ATOM 41 C LIG 1 -2.769 -0.662 -1.339 0.00 0.00 +0.112 C BRANCH 41 45 ATOM 42 N LIG 1 -6.199 0.626 0.942 0.00 0.00 -0.326 N ATOM 43 C LIG 1 -5.542 1.581 0.018 0.00 0.00 +0.120 C ATOM 44 C LIG 1 -4.124 1.121 -0.394 0.00 0.00 +0.103 C ATOM 45 N LIG 1 -4.121 -0.245 -0.950 0.00 0.00 -0.297 NA ATOM 46 C LIG 1 -4.803 -1.200 -0.047 0.00 0.00 +0.103 C ATOM 47 C LIG 1 -5.427 -0.590 1.232 0.00 0.00 +0.120 C BRANCH 42 51 ATOM 48 C LIG 1 -10.404 0.799 0.866 0.00 0.00 +0.125 A ATOM 49 N LIG 1 -9.679 1.934 0.895 0.00 0.00 -0.238 NA ATOM 50 C LIG 1 -8.324 1.823 0.925 0.00 0.00 +0.136 A ATOM 51 C LIG 1 -7.591 0.632 0.926 0.00 0.00 +0.048 A ATOM 52 C LIG 1 -8.378 -0.517 0.921 0.00 0.00 +0.028 A ATOM 53 C LIG 1 -9.778 -0.438 0.889 0.00 0.00 +0.045 A BRANCH 48 54 ATOM 54 N LIG 1 -11.771 0.988 0.808 0.00 0.00 -0.268 N ATOM 55 H LIG 1 -12.020 1.964 0.781 0.00 0.00 +0.156 HD BRANCH 54 64 ATOM 56 C LIG 1 -17.516 -1.489 -0.067 0.00 0.00 +0.085 A ATOM 57 C LIG 1 -17.579 0.003 -0.035 0.00 0.00 +0.264 A ATOM 58 O LIG 1 -18.671 0.549 -0.189 0.00 0.00 -0.267 OA ATOM 59 N LIG 1 -16.399 0.702 0.172 0.00 0.00 -0.289 N ATOM 60 C LIG 1 -15.157 0.028 0.337 0.00 0.00 +0.149 A ATOM 61 C LIG 1 -15.129 -1.354 0.297 0.00 0.00 +0.040 A ATOM 62 C LIG 1 -13.863 -1.893 0.433 0.00 0.00 +0.126 A ATOM 63 N LIG 1 -12.738 -1.172 0.606 0.00 0.00 -0.222 NA ATOM 64 C LIG 1 -12.861 0.156 0.646 0.00 0.00 +0.222 A ATOM 65 N LIG 1 -14.044 0.772 0.521 0.00 0.00 -0.196 NA ATOM 66 C LIG 1 -16.355 -2.153 0.117 0.00 0.00 -0.023 A ATOM 67 C LIG 1 -16.223 -3.655 0.170 0.00 0.00 +0.045 C BRANCH 59 68 ATOM 68 C LIG 1 -16.413 2.174 0.237 0.00 0.00 +0.092 C ATOM 69 C LIG 1 -17.009 2.866 -1.008 0.00 0.00 +0.025 C ATOM 70 C LIG 1 -18.094 3.803 -0.486 0.00 0.00 +0.002 C ATOM 71 C LIG 1 -17.699 4.077 0.955 0.00 0.00 +0.002 C ATOM 72 C LIG 1 -17.200 2.725 1.439 0.00 0.00 +0.025 C ENDBRANCH 59 68 BRANCH 56 74 ATOM 73 C LIG 1 -19.980 -1.926 0.544 0.00 0.00 +0.092 C ATOM 74 C LIG 1 -18.783 -2.246 -0.314 0.00 0.00 +0.166 C ATOM 75 O LIG 1 -18.837 -3.111 -1.188 0.00 0.00 -0.292 OA ENDBRANCH 56 74 ENDBRANCH 54 64 ENDBRANCH 48 54 ENDBRANCH 42 51 ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 19