REMARK Name = LIG000371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.553 -1.891 0.939 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.248 -0.585 0.195 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -1.220 -0.506 -0.244 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -2.174 -1.292 0.673 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -1.664 -1.313 2.118 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -0.297 -1.994 2.224 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.547 -0.809 0.573 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -3.887 0.384 1.111 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -5.197 0.516 0.851 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -5.660 -0.634 0.145 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -6.947 -0.873 -0.315 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.847 0.184 -0.012 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -7.449 1.367 0.759 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -6.084 1.554 1.167 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -4.588 -1.465 -0.023 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -9.164 0.106 -0.521 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -9.753 0.927 -0.458 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -9.794 -0.936 -1.179 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -9.355 -2.055 -1.409 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -11.188 -0.579 -1.616 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -11.606 0.680 -1.296 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -12.868 1.037 -1.674 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -13.705 0.158 -2.368 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -13.245 -1.119 -2.686 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -11.963 -1.500 -2.307 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -13.380 2.437 -1.351 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -14.562 2.414 -0.669 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -12.522 3.174 -0.590 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -13.614 3.174 -2.474 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -8.440 2.474 1.198 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -9.685 1.945 1.932 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -8.808 3.393 0.030 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -7.814 3.345 2.166 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -7.631 2.808 2.957 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 2.050 -2.049 1.289 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 2.773 -3.178 -0.739 0.00 0.00 +0.104 C ATOM 37 N LIG 1 2.980 -2.023 0.138 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 4.369 -1.962 0.651 0.00 0.00 +0.085 C BRANCH 38 39 ATOM 39 C LIG 1 5.453 -1.836 -0.431 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 C LIG 1 6.851 -1.742 0.186 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 N LIG 1 7.073 -0.405 0.750 0.00 0.00 -0.343 N ATOM 42 H LIG 1 7.210 0.266 -0.016 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 8.161 -0.350 1.638 0.00 0.00 +0.040 A ATOM 44 C LIG 1 9.390 0.198 1.305 0.00 0.00 +0.070 A ATOM 45 C LIG 1 9.858 0.834 0.072 0.00 0.00 +0.256 C ATOM 46 N LIG 1 11.172 1.166 0.264 0.00 0.00 -0.222 N ATOM 47 C LIG 1 11.605 0.785 1.505 0.00 0.00 +0.255 C ATOM 48 O LIG 1 12.719 0.861 1.986 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 9.165 1.017 -0.912 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 10.461 0.181 2.184 0.00 0.00 +0.051 A ATOM 51 C LIG 1 10.377 -0.374 3.446 0.00 0.00 +0.014 A ATOM 52 C LIG 1 9.152 -0.929 3.814 0.00 0.00 +0.003 A ATOM 53 C LIG 1 8.063 -0.923 2.918 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 12.042 1.796 -0.721 0.00 0.00 +0.171 C ATOM 55 C LIG 1 11.463 3.147 -1.135 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.260 4.054 -0.327 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 11.130 3.303 -2.458 0.00 0.00 -0.255 N ATOM 58 H LIG 1 10.745 4.204 -2.710 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 11.028 2.335 -3.424 0.00 0.00 +0.219 C ATOM 60 O LIG 1 10.594 2.603 -4.542 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 11.425 0.932 -3.036 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.435 0.913 -1.902 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 14