REMARK Name = LIG000794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.042 -0.057 -1.380 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.789 0.861 -0.386 0.00 0.00 +0.027 C ATOM 3 C LIG 1 2.296 0.623 -0.378 0.00 0.00 +0.108 C ATOM 4 N LIG 1 2.600 -0.793 -0.181 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.521 -1.311 0.726 0.00 0.00 +0.218 C ATOM 6 O LIG 1 3.712 -2.525 0.822 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.934 -1.744 -1.067 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.967 -1.089 -2.048 0.00 0.00 +0.027 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -3.520 -2.012 0.235 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -2.301 -2.053 0.927 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -1.155 -1.418 0.432 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.189 -0.723 -0.783 0.00 0.00 -0.044 A ATOM 13 C LIG 1 -2.400 -0.696 -1.486 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -3.543 -1.335 -0.985 0.00 0.00 +0.023 A BRANCH 9 15 ATOM 15 N LIG 1 -4.622 -2.706 0.762 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -4.449 -3.116 1.684 0.00 0.00 +0.154 HD BRANCH 15 19 ATOM 17 C LIG 1 -7.810 -1.685 -0.675 0.00 0.00 +0.142 A ATOM 18 N LIG 1 -6.484 -1.715 -0.392 0.00 0.00 -0.213 NA ATOM 19 C LIG 1 -6.005 -2.639 0.482 0.00 0.00 +0.156 A ATOM 20 C LIG 1 -6.900 -3.568 1.045 0.00 0.00 +0.165 A ATOM 21 N LIG 1 -8.235 -3.615 0.752 0.00 0.00 -0.244 NA ATOM 22 C LIG 1 -8.645 -2.658 -0.113 0.00 0.00 +0.155 A BRANCH 17 25 ATOM 23 C LIG 1 -9.522 1.490 -1.309 0.00 0.00 +0.095 C ATOM 24 C LIG 1 -9.562 -0.048 -1.134 0.00 0.00 +0.129 C ATOM 25 N LIG 1 -8.307 -0.705 -1.551 0.00 0.00 -0.312 N ATOM 26 C LIG 1 -7.274 0.148 -2.147 0.00 0.00 +0.106 C ATOM 27 C LIG 1 -7.898 1.024 -3.230 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -9.057 1.881 -2.718 0.00 0.00 +0.025 C BRANCH 23 33 ATOM 29 C LIG 1 -13.249 2.920 1.624 0.00 0.00 +0.133 C ATOM 30 N LIG 1 -12.548 2.496 0.436 0.00 0.00 -0.287 N ATOM 31 C LIG 1 -11.184 2.201 0.417 0.00 0.00 +0.305 C ATOM 32 O LIG 1 -10.464 2.020 1.383 0.00 0.00 -0.252 OA ATOM 33 N LIG 1 -10.787 2.127 -0.930 0.00 0.00 -0.279 N ATOM 34 C LIG 1 -11.956 2.191 -1.787 0.00 0.00 +0.128 C ATOM 35 C LIG 1 -13.015 2.819 -0.890 0.00 0.00 +0.128 C ENDBRANCH 23 33 ENDBRANCH 17 25 BRANCH 20 36 ATOM 36 C LIG 1 -6.439 -4.561 2.067 0.00 0.00 +0.263 C ATOM 37 O LIG 1 -5.356 -4.480 2.632 0.00 0.00 -0.269 OA ATOM 38 N LIG 1 -7.334 -5.553 2.372 0.00 0.00 -0.324 N ATOM 39 H LIG 1 -7.133 -6.180 3.138 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -8.274 -5.500 1.996 0.00 0.00 +0.145 HD ENDBRANCH 20 36 ENDBRANCH 15 19 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 5 41 ATOM 41 C LIG 1 4.242 -0.316 1.619 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 5.263 -0.987 2.530 0.00 0.00 +0.169 C BRANCH 42 43 ATOM 43 O LIG 1 6.502 -1.119 1.828 0.00 0.00 -0.378 OA BRANCH 43 44 ATOM 44 C LIG 1 7.470 -1.902 2.538 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 C LIG 1 8.147 -1.151 3.700 0.00 0.00 +0.129 C BRANCH 45 46 ATOM 46 N LIG 1 9.154 -0.182 3.241 0.00 0.00 -0.341 N ATOM 47 H LIG 1 9.887 -0.650 2.694 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 8.706 0.962 2.570 0.00 0.00 +0.040 A ATOM 49 C LIG 1 9.293 1.386 1.385 0.00 0.00 +0.070 A ATOM 50 C LIG 1 10.366 0.784 0.593 0.00 0.00 +0.256 C ATOM 51 N LIG 1 10.568 1.592 -0.490 0.00 0.00 -0.222 N ATOM 52 C LIG 1 9.695 2.646 -0.493 0.00 0.00 +0.255 C ATOM 53 O LIG 1 9.555 3.521 -1.326 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 10.949 -0.243 0.895 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 8.884 2.526 0.715 0.00 0.00 +0.051 A ATOM 56 C LIG 1 7.869 3.333 1.188 0.00 0.00 +0.014 A ATOM 57 C LIG 1 7.272 2.956 2.391 0.00 0.00 +0.003 A ATOM 58 C LIG 1 7.691 1.791 3.073 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 11.554 1.366 -1.537 0.00 0.00 +0.171 C ATOM 60 C LIG 1 12.949 1.307 -0.916 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.403 2.215 -0.220 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.668 0.157 -1.121 0.00 0.00 -0.255 N ATOM 63 H LIG 1 14.577 0.133 -0.676 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 13.181 -1.075 -1.476 0.00 0.00 +0.219 C ATOM 65 O LIG 1 13.874 -2.083 -1.363 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 11.751 -1.140 -1.954 0.00 0.00 +0.098 C ATOM 67 C LIG 1 11.252 0.198 -2.472 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 14