REMARK Name = LIG001332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.114 -1.007 -1.467 0.00 0.00 +0.227 C ATOM 2 N LIG 1 0.975 0.060 -1.297 0.00 0.00 -0.312 N ATOM 3 H LIG 1 1.271 0.291 -0.353 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.020 -1.586 -2.541 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.905 0.441 -2.345 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 C LIG 1 2.709 1.678 -1.940 0.00 0.00 +0.178 C BRANCH 6 7 ATOM 7 O LIG 1 3.400 1.439 -0.703 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 4.706 0.889 -0.899 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 5.254 0.404 0.442 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 6.528 -0.222 0.303 0.00 0.00 -0.375 OA BRANCH 10 11 ATOM 11 C LIG 1 7.612 0.706 0.355 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 8.921 -0.043 0.117 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 10.089 0.745 0.359 0.00 0.00 -0.368 OA BRANCH 13 14 ATOM 14 C LIG 1 10.285 1.834 -0.528 0.00 0.00 +0.255 C BRANCH 14 15 ATOM 15 C LIG 1 10.380 1.511 -2.015 0.00 0.00 +0.243 C ATOM 16 N LIG 1 11.565 1.421 -2.677 0.00 0.00 -0.283 N ATOM 17 H LIG 1 11.389 1.464 -3.678 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 9.342 1.401 -2.682 0.00 0.00 -0.273 OA BRANCH 16 19 ATOM 19 C LIG 1 12.920 1.378 -2.314 0.00 0.00 +0.039 A ATOM 20 C LIG 1 13.487 0.854 -1.163 0.00 0.00 +0.003 A ATOM 21 C LIG 1 12.911 0.171 0.036 0.00 0.00 +0.146 C ATOM 22 N LIG 1 14.071 -0.355 0.739 0.00 0.00 -0.282 N ATOM 23 C LIG 1 15.249 0.124 0.199 0.00 0.00 +0.248 C ATOM 24 O LIG 1 16.381 -0.006 0.624 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 14.888 0.824 -1.038 0.00 0.00 +0.043 A ATOM 26 C LIG 1 15.763 1.317 -1.988 0.00 0.00 +0.013 A ATOM 27 C LIG 1 15.207 1.829 -3.149 0.00 0.00 +0.003 A ATOM 28 C LIG 1 13.809 1.840 -3.311 0.00 0.00 +0.023 A BRANCH 22 29 ATOM 29 C LIG 1 14.002 -0.863 2.103 0.00 0.00 +0.163 C ATOM 30 C LIG 1 13.694 0.256 3.119 0.00 0.00 +0.240 C ATOM 31 O LIG 1 13.796 1.461 2.889 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 13.285 -0.172 4.363 0.00 0.00 -0.255 N ATOM 33 H LIG 1 13.082 0.562 5.029 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 12.803 -1.415 4.689 0.00 0.00 +0.219 C ATOM 35 O LIG 1 12.252 -1.615 5.769 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 13.009 -2.515 3.673 0.00 0.00 +0.098 C ATOM 37 C LIG 1 12.968 -1.974 2.253 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 38 ATOM 38 C LIG 1 -0.632 -1.405 -0.191 0.00 0.00 +0.180 C BRANCH 38 42 ATOM 39 N LIG 1 -3.902 -0.900 -2.584 0.00 0.00 -0.326 N ATOM 40 C LIG 1 -3.201 -2.195 -2.444 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -2.739 -2.449 -0.987 0.00 0.00 +0.104 C ATOM 42 N LIG 1 -2.094 -1.336 -0.270 0.00 0.00 -0.291 NA ATOM 43 C LIG 1 -2.659 -0.019 -0.608 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -3.052 0.208 -2.091 0.00 0.00 +0.120 C BRANCH 39 48 ATOM 45 C LIG 1 -8.013 -0.436 -1.797 0.00 0.00 +0.125 A ATOM 46 N LIG 1 -7.324 0.561 -2.381 0.00 0.00 -0.238 NA ATOM 47 C LIG 1 -5.999 0.356 -2.623 0.00 0.00 +0.136 A ATOM 48 C LIG 1 -5.270 -0.800 -2.322 0.00 0.00 +0.048 A ATOM 49 C LIG 1 -6.044 -1.830 -1.789 0.00 0.00 +0.028 A ATOM 50 C LIG 1 -7.405 -1.651 -1.517 0.00 0.00 +0.045 A BRANCH 45 51 ATOM 51 N LIG 1 -9.353 -0.181 -1.528 0.00 0.00 -0.268 N ATOM 52 H LIG 1 -9.612 0.746 -1.834 0.00 0.00 +0.156 HD BRANCH 51 61 ATOM 53 C LIG 1 -13.450 -0.450 3.288 0.00 0.00 +0.085 A ATOM 54 C LIG 1 -13.893 0.550 2.272 0.00 0.00 +0.264 A ATOM 55 O LIG 1 -14.888 1.231 2.516 0.00 0.00 -0.267 OA ATOM 56 N LIG 1 -13.161 0.667 1.095 0.00 0.00 -0.289 N ATOM 57 C LIG 1 -11.970 -0.086 0.891 0.00 0.00 +0.149 A ATOM 58 C LIG 1 -11.590 -1.013 1.850 0.00 0.00 +0.040 A ATOM 59 C LIG 1 -10.421 -1.684 1.548 0.00 0.00 +0.126 A ATOM 60 N LIG 1 -9.685 -1.479 0.441 0.00 0.00 -0.222 NA ATOM 61 C LIG 1 -10.107 -0.540 -0.413 0.00 0.00 +0.222 A ATOM 62 N LIG 1 -11.242 0.147 -0.222 0.00 0.00 -0.196 NA ATOM 63 C LIG 1 -12.369 -1.229 3.084 0.00 0.00 -0.023 A ATOM 64 C LIG 1 -11.892 -2.301 4.037 0.00 0.00 +0.045 C BRANCH 56 65 ATOM 65 C LIG 1 -13.591 1.672 0.115 0.00 0.00 +0.092 C ATOM 66 C LIG 1 -13.887 1.175 -1.305 0.00 0.00 +0.025 C ATOM 67 C LIG 1 -13.689 2.394 -2.210 0.00 0.00 +0.002 C ATOM 68 C LIG 1 -13.219 3.537 -1.312 0.00 0.00 +0.002 C ATOM 69 C LIG 1 -12.655 2.865 -0.070 0.00 0.00 +0.025 C ENDBRANCH 56 65 BRANCH 53 71 ATOM 70 C LIG 1 -15.710 -0.711 4.506 0.00 0.00 +0.092 C ATOM 71 C LIG 1 -14.215 -0.545 4.573 0.00 0.00 +0.166 C ATOM 72 O LIG 1 -13.626 -0.478 5.652 0.00 0.00 -0.292 OA ENDBRANCH 53 71 ENDBRANCH 51 61 ENDBRANCH 45 51 ENDBRANCH 39 48 ENDBRANCH 38 42 ENDBRANCH 1 38 TORSDOF 20