REMARK Name = LIG001308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.577 1.558 1.737 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -1.075 2.659 2.454 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.283 2.531 3.174 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -3.005 1.328 3.166 0.00 0.00 +0.068 A ATOM 5 C LIG 1 -2.480 0.224 2.494 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.286 0.346 1.779 0.00 0.00 +0.026 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.219 1.240 3.897 0.00 0.00 -0.211 N ATOM 8 C LIG 1 -5.303 0.387 3.779 0.00 0.00 +0.109 A ATOM 9 C LIG 1 -5.939 0.509 5.002 0.00 0.00 +0.178 A ATOM 10 C LIG 1 -7.045 -0.347 5.387 0.00 0.00 +0.279 A ATOM 11 N LIG 1 -7.414 -1.282 4.428 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -8.189 -1.877 4.688 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -6.864 -1.357 3.125 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -7.410 -2.261 2.217 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -6.943 -2.284 0.901 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -5.952 -1.387 0.464 0.00 0.00 -0.016 A ATOM 17 C LIG 1 -5.416 -0.478 1.396 0.00 0.00 +0.020 A ATOM 18 O LIG 1 -7.623 -0.292 6.468 0.00 0.00 -0.265 OA ATOM 19 N LIG 1 -5.392 1.528 5.715 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 -5.815 -0.493 2.736 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -4.403 2.034 4.988 0.00 0.00 -0.059 NA BRANCH 16 22 ATOM 22 C LIG 1 -5.481 -1.400 -0.929 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.429 -0.240 -1.706 0.00 0.00 +0.123 A ATOM 24 N LIG 1 -4.984 -0.179 -2.985 0.00 0.00 -0.221 NA ATOM 25 C LIG 1 -4.575 -1.340 -3.536 0.00 0.00 +0.214 A ATOM 26 C LIG 1 -4.585 -2.550 -2.865 0.00 0.00 +0.068 A ATOM 27 C LIG 1 -5.044 -2.577 -1.548 0.00 0.00 +0.015 A BRANCH 25 28 ATOM 28 O LIG 1 -4.108 -1.365 -4.834 0.00 0.00 -0.480 OA ATOM 29 C LIG 1 -4.132 -0.086 -5.460 0.00 0.00 +0.279 C ENDBRANCH 25 28 ENDBRANCH 16 22 ENDBRANCH 4 7 BRANCH 1 34 ATOM 30 C LIG 1 3.625 -0.269 -1.402 0.00 0.00 +0.240 C ATOM 31 N LIG 1 2.702 0.381 -0.611 0.00 0.00 -0.295 N ATOM 32 C LIG 1 1.290 0.324 -1.006 0.00 0.00 +0.127 C ATOM 33 C LIG 1 0.468 1.504 -0.462 0.00 0.00 +0.124 C ATOM 34 N LIG 1 0.611 1.679 1.006 0.00 0.00 -0.326 N ATOM 35 C LIG 1 1.765 0.992 1.627 0.00 0.00 +0.124 C ATOM 36 C LIG 1 2.986 1.011 0.690 0.00 0.00 +0.127 C ATOM 37 O LIG 1 3.330 -0.957 -2.376 0.00 0.00 -0.271 OA BRANCH 30 39 ATOM 38 C LIG 1 5.660 1.041 -1.094 0.00 0.00 +0.056 C ATOM 39 C LIG 1 5.053 -0.152 -1.044 0.00 0.00 +0.071 C BRANCH 38 40 ATOM 40 C LIG 1 7.098 1.229 -0.783 0.00 0.00 +0.186 C ATOM 41 O LIG 1 7.449 2.240 -0.184 0.00 0.00 -0.287 OA BRANCH 40 44 ATOM 42 C LIG 1 8.930 -1.470 -2.724 0.00 0.00 +0.121 A ATOM 43 C LIG 1 7.970 -0.516 -2.383 0.00 0.00 +0.057 A ATOM 44 C LIG 1 8.096 0.206 -1.186 0.00 0.00 +0.025 A ATOM 45 C LIG 1 9.204 0.004 -0.355 0.00 0.00 +0.012 A ATOM 46 C LIG 1 10.164 -0.945 -0.699 0.00 0.00 +0.004 A ATOM 47 C LIG 1 10.021 -1.681 -1.876 0.00 0.00 +0.045 A BRANCH 42 49 ATOM 48 C LIG 1 7.835 -2.080 -4.749 0.00 0.00 +0.277 C ATOM 49 O LIG 1 8.922 -2.251 -3.847 0.00 0.00 -0.495 OA ENDBRANCH 42 49 ENDBRANCH 40 44 ENDBRANCH 38 40 ENDBRANCH 30 39 ENDBRANCH 1 34 BRANCH 2 50 ATOM 50 C LIG 1 -0.340 3.980 2.452 0.00 0.00 +0.419 C ATOM 51 F LIG 1 -0.962 4.934 3.209 0.00 0.00 -0.166 F ATOM 52 F LIG 1 0.925 3.899 2.957 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -0.227 4.535 1.212 0.00 0.00 -0.166 F ENDBRANCH 2 50 TORSDOF 9