REMARK Name = LIG001565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.791 0.861 4.683 0.00 0.00 +0.227 C ATOM 2 N LIG 1 1.493 2.194 4.482 0.00 0.00 -0.312 N ATOM 3 H LIG 1 0.516 2.386 4.276 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 2.933 0.424 4.807 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.506 3.191 4.198 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 C LIG 1 2.529 3.599 2.719 0.00 0.00 +0.178 C BRANCH 6 7 ATOM 7 O LIG 1 2.723 2.521 1.799 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 4.040 1.969 1.837 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 4.201 0.983 0.677 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 5.430 0.262 0.671 0.00 0.00 -0.375 OA BRANCH 10 11 ATOM 11 C LIG 1 6.632 1.035 0.642 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 6.802 1.925 -0.590 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 7.040 1.121 -1.747 0.00 0.00 -0.376 OA BRANCH 13 14 ATOM 14 C LIG 1 7.271 1.918 -2.914 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 C LIG 1 7.734 1.015 -4.064 0.00 0.00 +0.129 C BRANCH 15 16 ATOM 16 N LIG 1 8.996 0.331 -3.744 0.00 0.00 -0.341 N ATOM 17 H LIG 1 8.863 -0.277 -2.922 0.00 0.00 +0.146 HD BRANCH 16 18 ATOM 18 C LIG 1 10.177 1.074 -3.637 0.00 0.00 +0.040 A ATOM 19 C LIG 1 11.152 0.759 -2.696 0.00 0.00 +0.070 A ATOM 20 C LIG 1 11.166 -0.264 -1.642 0.00 0.00 +0.256 C ATOM 21 N LIG 1 12.342 -0.117 -0.956 0.00 0.00 -0.222 N ATOM 22 C LIG 1 13.114 0.876 -1.497 0.00 0.00 +0.255 C ATOM 23 O LIG 1 14.217 1.259 -1.158 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 10.273 -1.070 -1.454 0.00 0.00 -0.269 OA ATOM 25 C LIG 1 12.349 1.453 -2.599 0.00 0.00 +0.051 A ATOM 26 C LIG 1 12.669 2.495 -3.444 0.00 0.00 +0.014 A ATOM 27 C LIG 1 11.734 2.813 -4.429 0.00 0.00 +0.003 A ATOM 28 C LIG 1 10.514 2.105 -4.530 0.00 0.00 +0.024 A BRANCH 21 29 ATOM 29 C LIG 1 12.834 -1.022 0.073 0.00 0.00 +0.171 C ATOM 30 C LIG 1 13.307 -2.321 -0.586 0.00 0.00 +0.240 C ATOM 31 O LIG 1 13.649 -2.407 -1.768 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 13.412 -3.409 0.255 0.00 0.00 -0.255 N ATOM 33 H LIG 1 13.771 -4.259 -0.159 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 13.069 -3.484 1.584 0.00 0.00 +0.219 C ATOM 35 O LIG 1 13.282 -4.506 2.235 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 12.496 -2.229 2.214 0.00 0.00 +0.098 C ATOM 37 C LIG 1 11.827 -1.338 1.177 0.00 0.00 +0.041 C ENDBRANCH 21 29 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 38 ATOM 38 C LIG 1 0.552 -0.029 4.850 0.00 0.00 +0.180 C BRANCH 38 42 ATOM 39 N LIG 1 -2.865 0.118 2.218 0.00 0.00 -0.326 N ATOM 40 C LIG 1 -2.805 -0.711 3.429 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -1.863 -0.098 4.499 0.00 0.00 +0.104 C ATOM 42 N LIG 1 -0.580 0.466 4.026 0.00 0.00 -0.291 NA ATOM 43 C LIG 1 -0.379 0.173 2.590 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -1.575 0.642 1.725 0.00 0.00 +0.120 C BRANCH 39 48 ATOM 45 C LIG 1 -6.202 -0.106 -0.345 0.00 0.00 +0.125 A ATOM 46 N LIG 1 -6.090 -0.969 0.678 0.00 0.00 -0.238 NA ATOM 47 C LIG 1 -4.988 -0.878 1.474 0.00 0.00 +0.136 A ATOM 48 C LIG 1 -3.945 0.043 1.349 0.00 0.00 +0.048 A ATOM 49 C LIG 1 -4.100 0.924 0.276 0.00 0.00 +0.028 A ATOM 50 C LIG 1 -5.217 0.852 -0.570 0.00 0.00 +0.045 A BRANCH 45 51 ATOM 51 N LIG 1 -7.301 -0.139 -1.217 0.00 0.00 -0.268 N ATOM 52 H LIG 1 -7.744 0.764 -1.302 0.00 0.00 +0.156 HD BRANCH 51 61 ATOM 53 C LIG 1 -12.719 -3.349 -1.800 0.00 0.00 +0.085 A ATOM 54 C LIG 1 -12.942 -1.891 -2.023 0.00 0.00 +0.264 A ATOM 55 O LIG 1 -14.090 -1.493 -2.217 0.00 0.00 -0.267 OA ATOM 56 N LIG 1 -11.839 -1.042 -2.009 0.00 0.00 -0.289 N ATOM 57 C LIG 1 -10.547 -1.527 -1.656 0.00 0.00 +0.149 A ATOM 58 C LIG 1 -10.373 -2.887 -1.440 0.00 0.00 +0.040 A ATOM 59 C LIG 1 -9.068 -3.257 -1.173 0.00 0.00 +0.126 A ATOM 60 N LIG 1 -8.039 -2.398 -1.090 0.00 0.00 -0.222 NA ATOM 61 C LIG 1 -8.307 -1.101 -1.251 0.00 0.00 +0.222 A ATOM 62 N LIG 1 -9.534 -0.646 -1.542 0.00 0.00 -0.196 NA ATOM 63 C LIG 1 -11.499 -3.838 -1.496 0.00 0.00 -0.023 A ATOM 64 C LIG 1 -11.214 -5.288 -1.187 0.00 0.00 +0.045 C BRANCH 56 65 ATOM 65 C LIG 1 -12.104 0.381 -2.235 0.00 0.00 +0.092 C ATOM 66 C LIG 1 -11.108 1.256 -3.007 0.00 0.00 +0.025 C ATOM 67 C LIG 1 -11.701 2.652 -2.815 0.00 0.00 +0.002 C ATOM 68 C LIG 1 -12.347 2.640 -1.422 0.00 0.00 +0.002 C ATOM 69 C LIG 1 -12.332 1.183 -0.949 0.00 0.00 +0.025 C ENDBRANCH 56 65 BRANCH 53 71 ATOM 70 C LIG 1 -15.151 -3.934 -1.166 0.00 0.00 +0.092 C ATOM 71 C LIG 1 -13.891 -4.272 -1.923 0.00 0.00 +0.166 C ATOM 72 O LIG 1 -13.822 -5.283 -2.625 0.00 0.00 -0.292 OA ENDBRANCH 53 71 ENDBRANCH 51 61 ENDBRANCH 45 51 ENDBRANCH 39 48 ENDBRANCH 38 42 ENDBRANCH 1 38 TORSDOF 21