REMARK Name = LIG000178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.377 0.609 0.190 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.298 -0.589 -0.329 0.00 0.00 -0.302 NA ATOM 3 C LIG 1 -1.119 -0.286 -1.513 0.00 0.00 +0.085 C ATOM 4 C LIG 1 -2.432 0.437 -1.197 0.00 0.00 +0.022 C ATOM 5 C LIG 1 -3.235 -0.367 -0.166 0.00 0.00 -0.026 C ATOM 6 C LIG 1 -4.638 0.229 0.158 0.00 0.00 +0.012 C ATOM 7 C LIG 1 -5.243 -0.719 -0.910 0.00 0.00 +0.007 C ATOM 8 C LIG 1 -3.988 -1.610 -0.738 0.00 0.00 +0.012 C ATOM 9 C LIG 1 -2.386 -0.641 1.079 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -1.080 -1.328 0.673 0.00 0.00 +0.085 C BRANCH 7 11 ATOM 11 C LIG 1 -6.565 -1.398 -0.578 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 N LIG 1 -7.652 -0.423 -0.503 0.00 0.00 -0.343 N ATOM 13 H LIG 1 -8.087 -0.409 0.427 0.00 0.00 +0.146 HD BRANCH 12 14 ATOM 14 C LIG 1 -8.618 -0.427 -1.512 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -9.971 -0.289 -1.230 0.00 0.00 +0.070 A ATOM 16 C LIG 1 -10.666 -0.210 0.056 0.00 0.00 +0.256 C ATOM 17 N LIG 1 -12.006 -0.154 -0.216 0.00 0.00 -0.222 N ATOM 18 C LIG 1 -12.241 -0.137 -1.563 0.00 0.00 +0.255 C ATOM 19 O LIG 1 -13.299 -0.047 -2.155 0.00 0.00 -0.270 OA ATOM 20 O LIG 1 -10.114 -0.229 1.141 0.00 0.00 -0.269 OA ATOM 21 C LIG 1 -10.941 -0.250 -2.218 0.00 0.00 +0.051 A ATOM 22 C LIG 1 -10.628 -0.320 -3.560 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -9.277 -0.439 -3.887 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -8.290 -0.488 -2.877 0.00 0.00 +0.024 A BRANCH 17 25 ATOM 25 C LIG 1 -13.015 0.042 0.814 0.00 0.00 +0.171 C ATOM 26 C LIG 1 -13.435 1.515 0.841 0.00 0.00 +0.240 C ATOM 27 O LIG 1 -12.752 2.432 0.391 0.00 0.00 -0.273 OA ATOM 28 N LIG 1 -14.631 1.780 1.471 0.00 0.00 -0.255 N ATOM 29 H LIG 1 -14.910 2.752 1.493 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 -15.582 0.878 1.882 0.00 0.00 +0.219 C ATOM 31 O LIG 1 -16.665 1.254 2.321 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 -15.203 -0.584 1.814 0.00 0.00 +0.098 C ATOM 33 C LIG 1 -14.243 -0.852 0.665 0.00 0.00 +0.041 C ENDBRANCH 17 25 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 37 ATOM 34 C LIG 1 4.184 1.124 0.160 0.00 0.00 +0.107 C ATOM 35 C LIG 1 3.713 1.603 1.543 0.00 0.00 +0.027 C ATOM 36 C LIG 1 2.189 1.660 1.611 0.00 0.00 +0.007 C ATOM 37 C LIG 1 1.503 0.328 1.222 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.521 -0.723 0.738 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.492 -0.171 -0.302 0.00 0.00 +0.027 C BRANCH 34 46 ATOM 40 C LIG 1 9.935 1.258 -0.942 0.00 0.00 +0.143 A ATOM 41 C LIG 1 10.013 0.356 0.198 0.00 0.00 +0.077 A ATOM 42 C LIG 1 8.881 -0.069 0.925 0.00 0.00 +0.038 A ATOM 43 C LIG 1 7.715 0.487 0.411 0.00 0.00 +0.022 A ATOM 44 C LIG 1 7.592 1.383 -0.705 0.00 0.00 +0.096 A ATOM 45 N LIG 1 6.297 1.694 -0.883 0.00 0.00 -0.171 NA ATOM 46 N LIG 1 5.639 1.016 0.085 0.00 0.00 -0.267 N ATOM 47 C LIG 1 6.453 0.264 0.888 0.00 0.00 +0.117 A ATOM 48 C LIG 1 8.722 1.801 -1.426 0.00 0.00 +0.077 A BRANCH 41 49 ATOM 49 N LIG 1 11.316 -0.079 0.534 0.00 0.00 -0.277 N ATOM 50 H LIG 1 12.059 0.286 -0.063 0.00 0.00 +0.155 HD ATOM 51 C LIG 1 11.719 -0.919 1.547 0.00 0.00 +0.267 C ATOM 52 O LIG 1 11.008 -1.470 2.381 0.00 0.00 -0.268 OA BRANCH 51 53 ATOM 53 C LIG 1 13.205 -1.134 1.574 0.00 0.00 +0.126 A ATOM 54 N LIG 1 13.924 -0.512 0.596 0.00 0.00 -0.238 NA ATOM 55 C LIG 1 15.277 -0.689 0.601 0.00 0.00 +0.144 A ATOM 56 C LIG 1 15.915 -1.464 1.575 0.00 0.00 +0.032 A ATOM 57 C LIG 1 15.154 -2.088 2.561 0.00 0.00 +0.004 A ATOM 58 C LIG 1 13.774 -1.926 2.562 0.00 0.00 +0.033 A BRANCH 55 59 ATOM 59 C LIG 1 16.126 0.013 -0.454 0.00 0.00 +0.434 C ATOM 60 F LIG 1 17.215 -0.720 -0.831 0.00 0.00 -0.164 F ATOM 61 F LIG 1 16.623 1.203 -0.011 0.00 0.00 -0.164 F ATOM 62 F LIG 1 15.455 0.291 -1.608 0.00 0.00 -0.164 F ENDBRANCH 55 59 ENDBRANCH 51 53 ENDBRANCH 41 49 BRANCH 40 64 ATOM 63 C LIG 1 11.165 2.314 -2.707 0.00 0.00 +0.277 C ATOM 64 O LIG 1 11.168 1.544 -1.509 0.00 0.00 -0.493 OA ENDBRANCH 40 64 ENDBRANCH 34 46 ENDBRANCH 1 37 TORSDOF 11