REMARK Name = LIG001420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.621 -0.955 0.498 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.609 -0.154 0.441 0.00 0.00 -0.301 NA ATOM 3 C LIG 1 -1.530 -0.560 1.544 0.00 0.00 +0.092 C ATOM 4 C LIG 1 -2.635 -0.586 0.519 0.00 0.00 -0.003 C ATOM 5 C LIG 1 -3.731 -1.609 0.632 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -4.684 -0.444 1.050 0.00 0.00 -0.008 C ATOM 7 C LIG 1 -3.623 0.554 0.489 0.00 0.00 +0.013 C ATOM 8 C LIG 1 -1.586 -0.698 -0.550 0.00 0.00 +0.092 C BRANCH 6 9 ATOM 9 C LIG 1 -4.979 -0.280 2.542 0.00 0.00 +0.022 C BRANCH 9 10 ATOM 10 C LIG 1 -5.845 -1.411 3.104 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 N LIG 1 -7.244 -1.273 2.715 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -7.622 -0.339 2.911 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 -7.765 -1.823 1.550 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -8.877 -1.263 0.931 0.00 0.00 +0.070 A ATOM 15 C LIG 1 -9.620 -0.042 1.249 0.00 0.00 +0.256 C ATOM 16 N LIG 1 -10.650 0.047 0.351 0.00 0.00 -0.222 N ATOM 17 C LIG 1 -10.588 -0.955 -0.576 0.00 0.00 +0.255 C ATOM 18 O LIG 1 -11.282 -1.136 -1.558 0.00 0.00 -0.270 OA ATOM 19 O LIG 1 -9.332 0.729 2.147 0.00 0.00 -0.269 OA ATOM 20 C LIG 1 -9.469 -1.813 -0.194 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -9.001 -2.969 -0.781 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -7.901 -3.578 -0.178 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -7.303 -3.017 0.975 0.00 0.00 +0.024 A BRANCH 16 24 ATOM 24 C LIG 1 -11.523 1.207 0.269 0.00 0.00 +0.171 C ATOM 25 C LIG 1 -11.020 2.146 -0.833 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -9.859 2.167 -1.239 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 -11.943 3.046 -1.316 0.00 0.00 -0.255 N ATOM 28 H LIG 1 -11.609 3.683 -2.027 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -13.283 3.119 -1.025 0.00 0.00 +0.219 C ATOM 30 O LIG 1 -14.000 3.966 -1.550 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 -13.804 2.158 0.019 0.00 0.00 +0.098 C ATOM 32 C LIG 1 -12.994 0.870 0.040 0.00 0.00 +0.041 C ENDBRANCH 16 24 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 36 ATOM 33 C LIG 1 3.476 0.800 -2.379 0.00 0.00 +0.075 C ATOM 34 C LIG 1 2.764 1.701 -1.364 0.00 0.00 +0.013 C ATOM 35 C LIG 1 2.215 0.945 -0.148 0.00 0.00 +0.005 C ATOM 36 C LIG 1 1.729 -0.483 -0.470 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.363 -0.620 -1.949 0.00 0.00 +0.005 C ATOM 38 C LIG 1 2.567 -0.346 -2.861 0.00 0.00 +0.013 C BRANCH 33 45 ATOM 39 C LIG 1 8.573 -1.211 -0.043 0.00 0.00 +0.143 A ATOM 40 C LIG 1 9.046 0.031 -0.547 0.00 0.00 +0.079 A ATOM 41 C LIG 1 8.191 0.906 -1.228 0.00 0.00 +0.075 A ATOM 42 C LIG 1 6.875 0.480 -1.363 0.00 0.00 +0.157 A ATOM 43 C LIG 1 6.377 -0.717 -0.885 0.00 0.00 +0.113 A ATOM 44 N LIG 1 5.042 -0.821 -1.184 0.00 0.00 -0.213 NA ATOM 45 C LIG 1 4.776 0.303 -1.823 0.00 0.00 +0.200 A ATOM 46 O LIG 1 5.851 1.143 -1.973 0.00 0.00 -0.439 OA ATOM 47 C LIG 1 7.233 -1.596 -0.209 0.00 0.00 +0.079 A BRANCH 40 48 ATOM 48 N LIG 1 10.413 0.316 -0.318 0.00 0.00 -0.277 N ATOM 49 H LIG 1 10.889 -0.404 0.217 0.00 0.00 +0.155 HD ATOM 50 C LIG 1 11.113 1.465 -0.646 0.00 0.00 +0.267 C ATOM 51 O LIG 1 10.659 2.464 -1.190 0.00 0.00 -0.268 OA BRANCH 50 52 ATOM 52 C LIG 1 12.563 1.426 -0.275 0.00 0.00 +0.126 A ATOM 53 N LIG 1 13.046 2.514 0.378 0.00 0.00 -0.238 NA ATOM 54 C LIG 1 14.362 2.517 0.728 0.00 0.00 +0.144 A ATOM 55 C LIG 1 15.203 1.442 0.422 0.00 0.00 +0.032 A ATOM 56 C LIG 1 14.684 0.336 -0.247 0.00 0.00 +0.004 A ATOM 57 C LIG 1 13.341 0.322 -0.605 0.00 0.00 +0.033 A BRANCH 54 58 ATOM 58 C LIG 1 14.944 3.737 1.433 0.00 0.00 +0.434 C ATOM 59 F LIG 1 15.961 3.410 2.287 0.00 0.00 -0.164 F ATOM 60 F LIG 1 14.044 4.424 2.190 0.00 0.00 -0.164 F ATOM 61 F LIG 1 15.480 4.640 0.563 0.00 0.00 -0.164 F ENDBRANCH 54 58 ENDBRANCH 50 52 ENDBRANCH 40 48 BRANCH 39 63 ATOM 62 C LIG 1 9.082 -3.196 1.188 0.00 0.00 +0.277 C ATOM 63 O LIG 1 9.526 -1.977 0.600 0.00 0.00 -0.493 OA ENDBRANCH 39 63 ENDBRANCH 33 45 ENDBRANCH 1 36 TORSDOF 12