REMARK Name = LIG001823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.433 -0.885 -1.642 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -0.326 -0.158 -2.931 0.00 0.00 +0.120 C ATOM 3 C LIG 1 1.020 -0.460 -3.632 0.00 0.00 +0.103 C ATOM 4 N LIG 1 2.194 -0.168 -2.780 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 2.067 -0.951 -1.531 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.748 -0.667 -0.776 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.308 -0.842 0.048 0.00 0.00 +0.125 A ATOM 8 N LIG 1 -4.141 -1.128 -1.253 0.00 0.00 -0.238 NA ATOM 9 C LIG 1 -2.875 -1.137 -1.751 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -1.704 -0.844 -1.044 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -1.916 -0.572 0.308 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -3.205 -0.571 0.853 0.00 0.00 +0.045 A BRANCH 7 13 ATOM 13 N LIG 1 -5.570 -0.851 0.653 0.00 0.00 -0.268 N ATOM 14 H LIG 1 -5.719 -0.088 1.297 0.00 0.00 +0.156 HD BRANCH 13 23 ATOM 15 C LIG 1 -11.722 -1.531 -0.626 0.00 0.00 +0.085 A ATOM 16 C LIG 1 -11.510 -0.567 0.495 0.00 0.00 +0.264 A ATOM 17 O LIG 1 -12.487 0.006 0.976 0.00 0.00 -0.267 OA ATOM 18 N LIG 1 -10.214 -0.375 0.960 0.00 0.00 -0.289 N ATOM 19 C LIG 1 -9.100 -0.963 0.297 0.00 0.00 +0.149 A ATOM 20 C LIG 1 -9.324 -1.834 -0.756 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -8.170 -2.343 -1.320 0.00 0.00 +0.126 A ATOM 22 N LIG 1 -6.924 -2.057 -0.900 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 -6.801 -1.196 0.109 0.00 0.00 +0.222 A ATOM 24 N LIG 1 -7.859 -0.644 0.720 0.00 0.00 -0.196 NA ATOM 25 C LIG 1 -10.686 -2.174 -1.207 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -10.822 -3.235 -2.271 0.00 0.00 +0.045 C BRANCH 18 27 ATOM 27 C LIG 1 -10.020 0.504 2.119 0.00 0.00 +0.092 C ATOM 28 C LIG 1 -9.248 -0.075 3.307 0.00 0.00 +0.025 C ATOM 29 C LIG 1 -8.984 1.150 4.173 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -8.840 2.325 3.203 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -9.332 1.842 1.836 0.00 0.00 +0.025 C ENDBRANCH 18 27 BRANCH 15 33 ATOM 32 C LIG 1 -14.181 -2.065 -0.058 0.00 0.00 +0.092 C ATOM 33 C LIG 1 -13.122 -1.787 -1.093 0.00 0.00 +0.166 C ATOM 34 O LIG 1 -13.395 -1.787 -2.294 0.00 0.00 -0.292 OA ENDBRANCH 15 33 ENDBRANCH 13 23 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 4 35 ATOM 35 C LIG 1 3.438 -0.474 -3.502 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 C LIG 1 4.707 0.031 -2.796 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 C LIG 1 4.699 1.549 -2.583 0.00 0.00 +0.001 C BRANCH 37 38 ATOM 38 C LIG 1 5.990 2.072 -1.949 0.00 0.00 +0.001 C BRANCH 38 39 ATOM 39 C LIG 1 6.118 1.712 -0.466 0.00 0.00 +0.009 C BRANCH 39 40 ATOM 40 C LIG 1 7.428 2.245 0.118 0.00 0.00 +0.096 C BRANCH 40 41 ATOM 41 C LIG 1 7.581 1.903 1.594 0.00 0.00 +0.216 C ATOM 42 N LIG 1 8.822 2.126 2.155 0.00 0.00 -0.290 N ATOM 43 C LIG 1 9.997 2.722 1.500 0.00 0.00 +0.162 C ATOM 44 C LIG 1 10.856 3.208 2.669 0.00 0.00 +0.033 C ATOM 45 C LIG 1 10.510 2.239 3.795 0.00 0.00 +0.021 C ATOM 46 C LIG 1 9.025 1.984 3.587 0.00 0.00 +0.108 C ATOM 47 O LIG 1 6.649 1.455 2.260 0.00 0.00 -0.276 OA BRANCH 43 48 ATOM 48 C LIG 1 10.779 1.698 0.647 0.00 0.00 +0.234 C ATOM 49 N LIG 1 10.437 0.382 0.857 0.00 0.00 -0.302 N ATOM 50 H LIG 1 9.811 0.174 1.634 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 11.678 2.029 -0.121 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 11.143 -0.712 0.220 0.00 0.00 +0.168 C ATOM 53 C LIG 1 10.639 -2.038 0.757 0.00 0.00 +0.240 C ATOM 54 O LIG 1 10.349 -2.276 1.919 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 10.523 -2.903 -0.281 0.00 0.00 -0.255 N ATOM 56 H LIG 1 10.169 -3.841 -0.180 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 10.574 -2.276 -1.480 0.00 0.00 +0.221 C ATOM 58 O LIG 1 10.337 -2.809 -2.553 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 10.896 -0.823 -1.281 0.00 0.00 +0.128 C ENDBRANCH 49 52 ENDBRANCH 43 48 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 14