REMARK Name = LIG000981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.615 -0.747 -1.949 0.00 0.00 -0.327 N ATOM 2 C LIG 1 -0.145 -1.563 -3.083 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.769 -2.719 -2.618 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.920 -2.316 -1.780 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.505 -1.284 -0.794 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.021 -1.054 -0.641 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.127 1.631 -2.353 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -3.788 1.050 -1.136 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -2.633 0.259 -1.000 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -1.775 0.001 -2.077 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -2.138 0.574 -3.305 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -3.283 1.374 -3.439 0.00 0.00 +0.025 A BRANCH 7 13 ATOM 13 N LIG 1 -5.246 2.453 -2.547 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -5.279 2.911 -3.461 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 -7.788 2.170 0.040 0.00 0.00 +0.142 A ATOM 16 N LIG 1 -6.699 1.900 -0.718 0.00 0.00 -0.213 NA ATOM 17 C LIG 1 -6.396 2.705 -1.772 0.00 0.00 +0.156 A ATOM 18 C LIG 1 -7.225 3.807 -2.045 0.00 0.00 +0.165 A ATOM 19 N LIG 1 -8.317 4.140 -1.295 0.00 0.00 -0.244 NA ATOM 20 C LIG 1 -8.553 3.303 -0.257 0.00 0.00 +0.155 A BRANCH 15 23 ATOM 21 C LIG 1 -9.752 -0.504 1.413 0.00 0.00 +0.095 C ATOM 22 C LIG 1 -9.509 1.021 1.382 0.00 0.00 +0.129 C ATOM 23 N LIG 1 -8.094 1.329 1.109 0.00 0.00 -0.312 N ATOM 24 C LIG 1 -7.105 0.285 1.404 0.00 0.00 +0.106 C ATOM 25 C LIG 1 -7.523 -0.495 2.649 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -8.887 -1.171 2.494 0.00 0.00 +0.025 C BRANCH 21 31 ATOM 27 C LIG 1 -14.422 -0.686 3.090 0.00 0.00 +0.133 C ATOM 28 N LIG 1 -13.318 -0.722 2.163 0.00 0.00 -0.287 N ATOM 29 C LIG 1 -12.012 -0.400 2.544 0.00 0.00 +0.305 C ATOM 30 O LIG 1 -11.677 0.188 3.557 0.00 0.00 -0.252 OA ATOM 31 N LIG 1 -11.162 -0.863 1.536 0.00 0.00 -0.279 N ATOM 32 C LIG 1 -11.927 -1.375 0.421 0.00 0.00 +0.128 C ATOM 33 C LIG 1 -13.308 -1.600 1.018 0.00 0.00 +0.128 C ENDBRANCH 21 31 ENDBRANCH 15 23 BRANCH 18 34 ATOM 34 C LIG 1 -6.973 4.693 -3.226 0.00 0.00 +0.263 C ATOM 35 O LIG 1 -6.120 4.450 -4.075 0.00 0.00 -0.269 OA ATOM 36 N LIG 1 -7.781 5.796 -3.322 0.00 0.00 -0.324 N ATOM 37 H LIG 1 -8.535 5.924 -2.653 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -7.711 6.398 -4.130 0.00 0.00 +0.145 HD ENDBRANCH 18 34 ENDBRANCH 13 17 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 4 39 ATOM 39 C LIG 1 3.033 -1.852 -2.618 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 4.288 -1.672 -1.813 0.00 0.00 +0.013 C ATOM 41 C LIG 1 5.116 -2.864 -1.386 0.00 0.00 +0.016 C ATOM 42 C LIG 1 6.036 -2.791 -0.206 0.00 0.00 +0.109 C ATOM 43 N LIG 1 7.038 -1.779 -0.570 0.00 0.00 -0.329 N ATOM 44 C LIG 1 6.888 -1.306 -1.952 0.00 0.00 +0.109 C ATOM 45 C LIG 1 5.633 -1.957 -2.449 0.00 0.00 +0.016 C BRANCH 43 46 ATOM 46 C LIG 1 8.128 -1.466 0.218 0.00 0.00 +0.030 A ATOM 47 C LIG 1 9.127 -0.582 -0.227 0.00 0.00 +0.037 A ATOM 48 C LIG 1 10.198 -0.301 0.604 0.00 0.00 +0.051 A ATOM 49 C LIG 1 11.362 0.555 0.387 0.00 0.00 +0.255 C ATOM 50 N LIG 1 12.115 0.495 1.530 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.574 -0.376 2.438 0.00 0.00 +0.254 C ATOM 52 O LIG 1 12.011 -0.735 3.514 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 11.574 1.184 -0.632 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 10.322 -0.860 1.856 0.00 0.00 +0.050 A ATOM 55 C LIG 1 9.376 -1.726 2.349 0.00 0.00 +0.015 A ATOM 56 C LIG 1 8.281 -2.017 1.520 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 13.440 1.091 1.628 0.00 0.00 +0.171 C ATOM 58 C LIG 1 14.498 0.025 1.322 0.00 0.00 +0.240 C ATOM 59 O LIG 1 14.264 -1.024 0.726 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 15.781 0.329 1.717 0.00 0.00 -0.255 N ATOM 61 H LIG 1 16.477 -0.377 1.518 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 16.173 1.322 2.579 0.00 0.00 +0.219 C ATOM 63 O LIG 1 17.331 1.373 2.987 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.132 2.356 2.940 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.737 1.748 2.974 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 10