REMARK Name = LIG001162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.756 -0.199 1.416 0.00 0.00 +0.125 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 -4.042 -1.294 0.074 0.00 0.00 -0.326 N ATOM 3 C LIG 1 -3.164 -0.354 -0.662 0.00 0.00 +0.120 C ATOM 4 C LIG 1 -1.711 -0.884 -0.757 0.00 0.00 +0.103 C ATOM 5 N LIG 1 -1.103 -1.318 0.517 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 -2.022 -2.279 1.159 0.00 0.00 +0.103 C ATOM 7 C LIG 1 -3.470 -1.776 1.348 0.00 0.00 +0.120 C BRANCH 2 11 ATOM 8 C LIG 1 -8.186 -0.535 -0.205 0.00 0.00 +0.125 A ATOM 9 N LIG 1 -7.405 -0.426 -1.297 0.00 0.00 -0.238 NA ATOM 10 C LIG 1 -6.075 -0.680 -1.158 0.00 0.00 +0.136 A ATOM 11 C LIG 1 -5.416 -1.021 0.026 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -6.263 -1.122 1.130 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -7.638 -0.879 1.019 0.00 0.00 +0.045 A BRANCH 8 14 ATOM 14 N LIG 1 -9.527 -0.292 -0.422 0.00 0.00 -0.268 N ATOM 15 H LIG 1 -9.725 -0.061 -1.383 0.00 0.00 +0.156 HD BRANCH 14 24 ATOM 16 C LIG 1 -15.433 -0.252 1.805 0.00 0.00 +0.085 A ATOM 17 C LIG 1 -15.401 0.194 0.379 0.00 0.00 +0.264 A ATOM 18 O LIG 1 -16.448 0.572 -0.145 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 -14.184 0.152 -0.286 0.00 0.00 -0.289 N ATOM 20 C LIG 1 -12.979 -0.173 0.398 0.00 0.00 +0.149 A ATOM 21 C LIG 1 -13.035 -0.536 1.731 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -11.800 -0.786 2.298 0.00 0.00 +0.126 A ATOM 23 N LIG 1 -10.627 -0.720 1.640 0.00 0.00 -0.222 NA ATOM 24 C LIG 1 -10.669 -0.379 0.350 0.00 0.00 +0.222 A ATOM 25 N LIG 1 -11.815 -0.101 -0.283 0.00 0.00 -0.196 NA ATOM 26 C LIG 1 -14.315 -0.634 2.456 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -14.282 -1.171 3.867 0.00 0.00 +0.045 C BRANCH 19 28 ATOM 28 C LIG 1 -14.100 0.542 -1.702 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -14.476 2.009 -1.984 0.00 0.00 +0.025 C ATOM 30 C LIG 1 -15.311 1.986 -3.268 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -15.091 0.607 -3.870 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -14.967 -0.296 -2.651 0.00 0.00 +0.025 C ENDBRANCH 19 28 BRANCH 16 34 ATOM 33 C LIG 1 -17.898 -0.997 1.862 0.00 0.00 +0.092 C ATOM 34 C LIG 1 -16.751 -0.267 2.512 0.00 0.00 +0.166 C ATOM 35 O LIG 1 -16.880 0.281 3.607 0.00 0.00 -0.292 OA ENDBRANCH 16 34 ENDBRANCH 14 24 ENDBRANCH 8 14 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 36 ATOM 36 C LIG 1 0.494 0.586 0.971 0.00 0.00 +0.244 C BRANCH 36 37 ATOM 37 O LIG 1 1.617 -0.302 0.982 0.00 0.00 -0.491 OA BRANCH 37 38 ATOM 38 C LIG 1 2.650 0.108 0.191 0.00 0.00 +0.121 A ATOM 39 C LIG 1 3.160 -0.838 -0.695 0.00 0.00 +0.046 A ATOM 40 C LIG 1 4.246 -0.520 -1.507 0.00 0.00 +0.008 A ATOM 41 C LIG 1 4.847 0.744 -1.425 0.00 0.00 -0.033 A ATOM 42 C LIG 1 4.339 1.679 -0.511 0.00 0.00 +0.008 A ATOM 43 C LIG 1 3.241 1.365 0.293 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 6.043 1.081 -2.293 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 N LIG 1 7.307 1.178 -1.542 0.00 0.00 -0.298 NA ATOM 46 C LIG 1 8.390 1.656 -2.401 0.00 0.00 +0.085 C ATOM 47 C LIG 1 9.628 2.013 -1.570 0.00 0.00 +0.023 C ATOM 48 C LIG 1 9.828 1.084 -0.361 0.00 0.00 +0.021 C ATOM 49 C LIG 1 9.160 -0.270 -0.617 0.00 0.00 +0.023 C ATOM 50 C LIG 1 7.659 -0.098 -0.890 0.00 0.00 +0.085 C BRANCH 48 51 ATOM 51 C LIG 1 11.296 0.981 0.028 0.00 0.00 -0.044 A ATOM 52 C LIG 1 12.200 0.188 -0.705 0.00 0.00 +0.009 A ATOM 53 C LIG 1 13.523 0.136 -0.299 0.00 0.00 -0.018 A ATOM 54 C LIG 1 14.669 -0.624 -0.877 0.00 0.00 +0.144 C ATOM 55 N LIG 1 15.766 -0.271 0.011 0.00 0.00 -0.282 N ATOM 56 C LIG 1 15.379 0.613 1.004 0.00 0.00 +0.248 C ATOM 57 O LIG 1 16.060 1.110 1.879 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 13.948 0.865 0.809 0.00 0.00 +0.042 A ATOM 59 C LIG 1 13.099 1.664 1.547 0.00 0.00 +0.013 A ATOM 60 C LIG 1 11.762 1.719 1.145 0.00 0.00 +0.004 A BRANCH 55 61 ATOM 61 C LIG 1 17.096 -0.845 -0.149 0.00 0.00 +0.163 C ATOM 62 C LIG 1 18.139 0.255 -0.362 0.00 0.00 +0.240 C ATOM 63 O LIG 1 18.166 0.949 -1.380 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 19.019 0.482 0.665 0.00 0.00 -0.255 N ATOM 65 H LIG 1 19.687 1.229 0.520 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 19.080 -0.132 1.891 0.00 0.00 +0.219 C ATOM 67 O LIG 1 19.937 0.191 2.712 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 18.048 -1.194 2.187 0.00 0.00 +0.098 C ATOM 69 C LIG 1 17.505 -1.847 0.928 0.00 0.00 +0.041 C ENDBRANCH 55 61 ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 13