REMARK Name = LIG001048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 -0.566 0.384 0.00 0.00 +0.125 A ATOM 2 N LIG 1 0.052 -1.459 -0.268 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 1.369 -1.536 0.068 0.00 0.00 +0.136 A ATOM 4 C LIG 1 2.020 -0.773 1.038 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.187 0.140 1.686 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -0.174 0.245 1.366 0.00 0.00 +0.045 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.368 -0.886 1.333 0.00 0.00 -0.326 N ATOM 8 C LIG 1 3.891 -0.456 2.645 0.00 0.00 +0.124 C ATOM 9 C LIG 1 5.155 -1.236 3.048 0.00 0.00 +0.127 C ATOM 10 N LIG 1 6.202 -1.198 2.027 0.00 0.00 -0.295 N ATOM 11 C LIG 1 7.513 -1.370 2.425 0.00 0.00 +0.240 C ATOM 12 O LIG 1 7.847 -1.636 3.577 0.00 0.00 -0.271 OA ATOM 13 C LIG 1 5.744 -1.137 0.633 0.00 0.00 +0.127 C ATOM 14 C LIG 1 4.290 -1.615 0.448 0.00 0.00 +0.124 C BRANCH 11 15 ATOM 15 C LIG 1 8.567 -1.257 1.392 0.00 0.00 +0.068 C ATOM 16 C LIG 1 8.777 -0.095 0.756 0.00 0.00 +0.013 C BRANCH 16 17 ATOM 17 C LIG 1 9.825 0.112 -0.251 0.00 0.00 -0.025 A ATOM 18 C LIG 1 9.567 0.972 -1.326 0.00 0.00 +0.008 A ATOM 19 C LIG 1 10.545 1.216 -2.296 0.00 0.00 +0.013 A ATOM 20 C LIG 1 11.810 0.618 -2.200 0.00 0.00 +0.055 A ATOM 21 C LIG 1 12.070 -0.236 -1.119 0.00 0.00 +0.013 A ATOM 22 C LIG 1 11.090 -0.479 -0.150 0.00 0.00 +0.008 A BRANCH 20 23 ATOM 23 C LIG 1 12.859 0.862 -3.257 0.00 0.00 +0.417 C ATOM 24 F LIG 1 14.131 0.779 -2.778 0.00 0.00 -0.166 F ATOM 25 F LIG 1 12.759 2.093 -3.833 0.00 0.00 -0.166 F ATOM 26 F LIG 1 12.783 -0.036 -4.277 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 N LIG 1 -2.042 -0.542 -0.009 0.00 0.00 -0.268 N ATOM 28 H LIG 1 -2.242 -1.204 -0.741 0.00 0.00 +0.156 HD BRANCH 27 35 ATOM 29 C LIG 1 -7.491 1.319 0.148 0.00 0.00 +0.107 A ATOM 30 N LIG 1 -6.631 0.434 -0.488 0.00 0.00 -0.318 N ATOM 31 C LIG 1 -5.366 0.561 0.051 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -5.405 1.537 1.027 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -4.207 1.805 1.672 0.00 0.00 +0.126 A ATOM 34 N LIG 1 -3.096 1.114 1.331 0.00 0.00 -0.222 NA ATOM 35 C LIG 1 -3.164 0.179 0.362 0.00 0.00 +0.222 A ATOM 36 N LIG 1 -4.281 -0.141 -0.315 0.00 0.00 -0.196 NA ATOM 37 C LIG 1 -6.732 2.014 1.083 0.00 0.00 +0.044 A BRANCH 29 40 ATOM 38 C LIG 1 -9.520 0.873 2.199 0.00 0.00 +0.132 C ATOM 39 N LIG 1 -9.798 1.471 0.901 0.00 0.00 -0.302 N ATOM 40 C LIG 1 -8.894 1.526 -0.161 0.00 0.00 +0.263 C ATOM 41 O LIG 1 -9.266 1.764 -1.307 0.00 0.00 -0.268 OA ATOM 42 C LIG 1 -11.178 1.854 0.658 0.00 0.00 +0.132 C ENDBRANCH 29 40 BRANCH 30 43 ATOM 43 C LIG 1 -6.939 -0.518 -1.544 0.00 0.00 +0.089 C ATOM 44 C LIG 1 -7.050 0.107 -2.938 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -7.956 -0.853 -3.695 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -8.985 -1.267 -2.656 0.00 0.00 +0.002 C ATOM 47 C LIG 1 -8.196 -1.388 -1.354 0.00 0.00 +0.025 C ENDBRANCH 30 43 ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 8