REMARK Name = LIG000845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.353 -1.885 -3.035 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.717 -0.846 -2.382 0.00 0.00 -0.284 N ATOM 3 H LIG 1 0.351 -1.101 -1.466 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 1.896 -1.823 -4.135 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.430 0.444 -2.860 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -0.369 1.278 -2.090 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.979 1.059 -0.743 0.00 0.00 +0.146 C ATOM 8 N LIG 1 -1.811 2.245 -0.568 0.00 0.00 -0.282 N ATOM 9 C LIG 1 -1.678 3.139 -1.615 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -2.239 4.208 -1.762 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -0.751 2.532 -2.575 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -0.336 3.027 -3.795 0.00 0.00 +0.013 A ATOM 13 C LIG 1 0.496 2.213 -4.558 0.00 0.00 +0.003 A ATOM 14 C LIG 1 0.868 0.933 -4.099 0.00 0.00 +0.023 A BRANCH 8 15 ATOM 15 C LIG 1 -2.720 2.472 0.554 0.00 0.00 +0.163 C ATOM 16 C LIG 1 -2.308 1.733 1.825 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -1.460 2.164 2.605 0.00 0.00 -0.273 OA ATOM 18 N LIG 1 -2.858 0.484 2.006 0.00 0.00 -0.255 N ATOM 19 H LIG 1 -2.487 -0.048 2.783 0.00 0.00 +0.158 HD ATOM 20 C LIG 1 -3.802 -0.144 1.233 0.00 0.00 +0.219 C ATOM 21 O LIG 1 -4.123 -1.309 1.453 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -4.373 0.633 0.068 0.00 0.00 +0.098 C ATOM 23 C LIG 1 -4.173 2.132 0.216 0.00 0.00 +0.041 C ENDBRANCH 8 15 ENDBRANCH 2 5 BRANCH 1 24 ATOM 24 C LIG 1 1.377 -3.194 -2.229 0.00 0.00 +0.199 C BRANCH 24 25 ATOM 25 N LIG 1 0.197 -3.380 -1.378 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -0.460 -4.077 -1.716 0.00 0.00 +0.148 HD BRANCH 25 30 ATOM 27 C LIG 1 0.915 -1.857 1.887 0.00 0.00 +0.224 C ATOM 28 N LIG 1 0.811 -1.974 0.435 0.00 0.00 -0.307 N ATOM 29 H LIG 1 1.754 -2.008 0.053 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -0.017 -2.924 -0.103 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -1.067 -3.333 0.623 0.00 0.00 +0.058 C ATOM 32 C LIG 1 -1.238 -2.692 1.943 0.00 0.00 +0.110 C ATOM 33 N LIG 1 -0.388 -1.955 2.573 0.00 0.00 -0.264 NA BRANCH 27 35 ATOM 34 C LIG 1 3.010 -0.393 1.718 0.00 0.00 +0.130 A ATOM 35 C LIG 1 1.700 -0.590 2.223 0.00 0.00 +0.036 A ATOM 36 C LIG 1 1.153 0.395 3.066 0.00 0.00 +0.014 A ATOM 37 C LIG 1 1.863 1.553 3.378 0.00 0.00 +0.039 A ATOM 38 C LIG 1 3.133 1.732 2.857 0.00 0.00 +0.127 A ATOM 39 F LIG 1 3.817 2.845 3.152 0.00 0.00 -0.205 F ATOM 40 C LIG 1 3.713 0.775 2.032 0.00 0.00 +0.084 A BRANCH 34 42 ATOM 41 C LIG 1 4.875 -1.307 0.539 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.502 -1.392 0.912 0.00 0.00 -0.495 OA ENDBRANCH 34 42 ENDBRANCH 27 35 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 7