REMARK Name = LIG000007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.525 -1.760 2.689 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -4.116 -1.042 3.822 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -3.001 -0.176 3.773 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -2.264 -0.062 2.579 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.664 -0.819 1.465 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -3.777 -1.663 1.516 0.00 0.00 +0.030 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -6.890 -1.263 -1.490 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -6.536 -1.530 -0.154 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -6.823 -2.763 0.439 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -7.585 -3.709 -0.283 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -8.045 -4.893 0.344 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -8.623 -5.547 -0.166 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -7.867 -5.194 1.690 0.00 0.00 +0.279 A ATOM 14 C LIG 1 -7.046 -4.244 2.418 0.00 0.00 +0.178 A ATOM 15 N LIG 1 -6.731 -4.257 3.740 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -5.953 -3.205 3.972 0.00 0.00 -0.059 NA ATOM 17 N LIG 1 -5.642 -2.629 2.778 0.00 0.00 -0.211 N ATOM 18 O LIG 1 -8.365 -6.203 2.182 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -7.940 -3.466 -1.607 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -6.485 -3.138 1.806 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -7.580 -2.256 -2.208 0.00 0.00 +0.010 A BRANCH 7 25 ATOM 22 C LIG 1 -5.847 2.401 -3.328 0.00 0.00 +0.214 A ATOM 23 N LIG 1 -5.519 1.253 -3.953 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -5.878 0.102 -3.333 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -6.549 0.026 -2.110 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.869 1.247 -1.504 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -6.515 2.449 -2.117 0.00 0.00 +0.068 A BRANCH 22 29 ATOM 28 C LIG 1 -4.863 3.490 -5.153 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -5.512 3.617 -3.890 0.00 0.00 -0.480 OA ENDBRANCH 22 29 ENDBRANCH 7 25 ENDBRANCH 1 17 BRANCH 4 30 ATOM 30 N LIG 1 -1.130 0.763 2.525 0.00 0.00 -0.326 N ATOM 31 C LIG 1 -1.099 1.762 1.427 0.00 0.00 +0.124 C ATOM 32 C LIG 1 0.043 1.519 0.425 0.00 0.00 +0.127 C ATOM 33 N LIG 1 1.356 1.420 1.070 0.00 0.00 -0.295 N ATOM 34 C LIG 1 2.478 1.698 0.313 0.00 0.00 +0.240 C ATOM 35 O LIG 1 2.430 1.909 -0.897 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 1.363 0.884 2.441 0.00 0.00 +0.127 C ATOM 37 C LIG 1 0.132 0.007 2.731 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 3.775 1.742 1.029 0.00 0.00 +0.071 C ATOM 39 C LIG 1 4.913 1.654 0.326 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 6.211 1.734 1.042 0.00 0.00 +0.186 C ATOM 41 O LIG 1 6.269 2.020 2.234 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 7.457 1.483 0.269 0.00 0.00 +0.022 A ATOM 43 C LIG 1 8.631 2.117 0.687 0.00 0.00 +0.015 A ATOM 44 C LIG 1 9.828 1.902 -0.003 0.00 0.00 +0.046 A ATOM 45 C LIG 1 9.875 1.044 -1.106 0.00 0.00 +0.121 A ATOM 46 C LIG 1 8.708 0.398 -1.512 0.00 0.00 +0.046 A ATOM 47 C LIG 1 7.502 0.613 -0.827 0.00 0.00 +0.015 A BRANCH 45 48 ATOM 48 O LIG 1 11.112 0.926 -1.673 0.00 0.00 -0.489 OA BRANCH 48 49 ATOM 49 C LIG 1 11.290 0.074 -2.811 0.00 0.00 +0.167 C ATOM 50 C LIG 1 12.521 0.591 -3.556 0.00 0.00 +0.051 C ATOM 51 C LIG 1 11.525 -1.366 -2.358 0.00 0.00 +0.051 C ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 38 ENDBRANCH 4 30 BRANCH 3 52 ATOM 52 C LIG 1 -2.631 0.632 4.998 0.00 0.00 +0.419 C ATOM 53 F LIG 1 -1.398 0.331 5.498 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -3.492 0.434 6.042 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -2.645 1.980 4.785 0.00 0.00 -0.166 F ENDBRANCH 3 52 TORSDOF 10