REMARK Name = LIG001189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.212 -1.724 0.913 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.888 -1.709 -0.486 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -1.903 -0.563 -0.646 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -2.874 -0.823 -1.792 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -3.739 -2.080 -1.553 0.00 0.00 +0.107 C ATOM 6 C LIG 1 -3.042 -3.078 -0.599 0.00 0.00 +0.027 C ATOM 7 C LIG 1 -1.530 -3.083 -0.796 0.00 0.00 +0.007 C BRANCH 5 8 ATOM 8 N LIG 1 -5.108 -1.740 -1.151 0.00 0.00 -0.267 N ATOM 9 N LIG 1 -5.648 -2.243 -0.016 0.00 0.00 -0.171 NA ATOM 10 C LIG 1 -6.883 -1.722 0.043 0.00 0.00 +0.093 A ATOM 11 C LIG 1 -7.108 -0.898 -1.102 0.00 0.00 +0.022 A ATOM 12 C LIG 1 -8.253 -0.176 -1.410 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -9.255 -0.319 -0.417 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -9.091 -1.160 0.778 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -7.883 -1.887 1.014 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -5.976 -0.952 -1.865 0.00 0.00 +0.117 A BRANCH 13 17 ATOM 17 N LIG 1 -10.480 0.384 -0.549 0.00 0.00 -0.280 N ATOM 18 H LIG 1 -11.111 0.275 0.245 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -10.832 1.350 -1.479 0.00 0.00 +0.267 C ATOM 20 O LIG 1 -10.157 1.762 -2.415 0.00 0.00 -0.268 OA BRANCH 19 21 ATOM 21 C LIG 1 -12.190 1.936 -1.246 0.00 0.00 +0.126 A ATOM 22 N LIG 1 -12.255 3.293 -1.188 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 -13.472 3.861 -0.957 0.00 0.00 +0.144 A ATOM 24 C LIG 1 -14.625 3.083 -0.800 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -14.530 1.692 -0.864 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -13.292 1.102 -1.088 0.00 0.00 +0.033 A BRANCH 23 27 ATOM 27 C LIG 1 -13.577 5.380 -0.893 0.00 0.00 +0.434 C ATOM 28 F LIG 1 -14.666 5.804 -0.181 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -13.704 5.954 -2.124 0.00 0.00 -0.164 F ATOM 30 F LIG 1 -12.506 5.980 -0.299 0.00 0.00 -0.164 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 13 17 BRANCH 14 31 ATOM 31 C LIG 1 -10.233 -1.332 1.803 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -9.785 -1.669 3.234 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -11.211 -2.406 1.304 0.00 0.00 +0.046 C BRANCH 31 34 ATOM 34 O LIG 1 -10.974 -0.102 1.908 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -10.386 0.532 2.363 0.00 0.00 +0.211 HD ENDBRANCH 31 34 ENDBRANCH 14 31 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 37 ATOM 36 C LIG 1 -0.203 0.471 1.962 0.00 0.00 +0.105 C ATOM 37 N LIG 1 0.611 -0.571 1.333 0.00 0.00 -0.302 NA BRANCH 37 38 ATOM 38 C LIG 1 1.562 -0.056 0.317 0.00 0.00 +0.056 C ATOM 39 C LIG 1 2.541 -1.133 -0.229 0.00 0.00 +0.019 C ATOM 40 C LIG 1 3.900 -1.081 0.460 0.00 0.00 +0.008 C ATOM 41 C LIG 1 4.595 0.251 0.136 0.00 0.00 -0.026 C ATOM 42 C LIG 1 5.822 0.536 1.056 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.583 1.044 -0.193 0.00 0.00 +0.071 C ATOM 44 C LIG 1 5.624 0.178 -1.040 0.00 0.00 +0.029 C ATOM 45 C LIG 1 3.607 1.426 -0.002 0.00 0.00 +0.008 C ATOM 46 C LIG 1 2.365 1.166 0.845 0.00 0.00 +0.019 C BRANCH 43 47 ATOM 47 N LIG 1 7.939 0.590 -0.217 0.00 0.00 -0.340 N ATOM 48 H LIG 1 8.371 0.540 0.713 0.00 0.00 +0.146 HD BRANCH 47 49 ATOM 49 C LIG 1 8.893 0.873 -1.210 0.00 0.00 +0.040 A ATOM 50 C LIG 1 10.249 0.673 -0.984 0.00 0.00 +0.070 A ATOM 51 C LIG 1 10.955 0.281 0.235 0.00 0.00 +0.256 C ATOM 52 N LIG 1 12.285 0.200 -0.080 0.00 0.00 -0.222 N ATOM 53 C LIG 1 12.512 0.583 -1.373 0.00 0.00 +0.255 C ATOM 54 O LIG 1 13.569 0.708 -1.963 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 10.417 0.094 1.312 0.00 0.00 -0.269 OA ATOM 56 C LIG 1 11.208 0.867 -1.964 0.00 0.00 +0.051 A ATOM 57 C LIG 1 10.880 1.277 -3.240 0.00 0.00 +0.014 A ATOM 58 C LIG 1 9.525 1.479 -3.508 0.00 0.00 +0.003 A ATOM 59 C LIG 1 8.547 1.272 -2.508 0.00 0.00 +0.024 A BRANCH 52 60 ATOM 60 C LIG 1 13.316 0.002 0.929 0.00 0.00 +0.171 C ATOM 61 C LIG 1 13.888 1.361 1.348 0.00 0.00 +0.240 C ATOM 62 O LIG 1 13.318 2.435 1.163 0.00 0.00 -0.273 OA ATOM 63 N LIG 1 15.089 1.313 2.018 0.00 0.00 -0.255 N ATOM 64 H LIG 1 15.465 2.205 2.311 0.00 0.00 +0.158 HD ATOM 65 C LIG 1 15.931 0.237 2.157 0.00 0.00 +0.219 C ATOM 66 O LIG 1 17.024 0.361 2.703 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 15.418 -1.096 1.663 0.00 0.00 +0.098 C ATOM 68 C LIG 1 14.447 -0.929 0.503 0.00 0.00 +0.041 C ENDBRANCH 52 60 ENDBRANCH 47 49 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12