REMARK Name = LIG001854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.909 0.760 2.371 0.00 0.00 +0.127 C ATOM 2 C LIG 1 2.153 -0.359 1.631 0.00 0.00 +0.134 C ATOM 3 N LIG 1 1.385 0.080 0.457 0.00 0.00 -0.299 N ATOM 4 C LIG 1 0.511 -0.770 -0.221 0.00 0.00 +0.216 C ATOM 5 O LIG 1 0.169 -0.577 -1.389 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 1.982 1.166 -0.314 0.00 0.00 +0.108 C ATOM 7 C LIG 1 2.226 2.416 0.529 0.00 0.00 +0.021 C ATOM 8 C LIG 1 2.373 2.153 2.027 0.00 0.00 +0.030 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 7.591 -0.013 3.389 0.00 0.00 +0.131 A ATOM 10 C LIG 1 6.497 0.292 2.569 0.00 0.00 +0.086 A ATOM 11 C LIG 1 6.236 0.631 1.209 0.00 0.00 +0.105 A ATOM 12 N LIG 1 4.929 0.880 1.010 0.00 0.00 -0.168 NA ATOM 13 N LIG 1 4.354 0.644 2.205 0.00 0.00 -0.241 N ATOM 14 C LIG 1 5.251 0.286 3.174 0.00 0.00 +0.164 A ATOM 15 N LIG 1 4.979 -0.009 4.457 0.00 0.00 -0.216 NA ATOM 16 C LIG 1 6.098 -0.297 5.142 0.00 0.00 +0.225 A ATOM 17 N LIG 1 7.366 -0.308 4.687 0.00 0.00 -0.220 NA BRANCH 11 18 ATOM 18 C LIG 1 7.173 0.722 0.093 0.00 0.00 +0.003 A ATOM 19 C LIG 1 8.088 -0.308 -0.159 0.00 0.00 +0.014 A ATOM 20 C LIG 1 8.973 -0.224 -1.238 0.00 0.00 +0.047 A ATOM 21 C LIG 1 8.954 0.896 -2.073 0.00 0.00 +0.128 A ATOM 22 C LIG 1 8.026 1.913 -1.844 0.00 0.00 +0.047 A ATOM 23 C LIG 1 7.140 1.828 -0.766 0.00 0.00 +0.014 A BRANCH 21 24 ATOM 24 O LIG 1 9.759 1.053 -3.182 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 10.988 0.439 -3.170 0.00 0.00 +0.128 A ATOM 26 C LIG 1 11.975 0.801 -2.250 0.00 0.00 +0.046 A ATOM 27 C LIG 1 13.219 0.172 -2.292 0.00 0.00 +0.004 A ATOM 28 C LIG 1 13.476 -0.803 -3.259 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.494 -1.144 -4.190 0.00 0.00 +0.004 A ATOM 30 C LIG 1 11.249 -0.517 -4.151 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 11 18 BRANCH 9 31 ATOM 31 N LIG 1 8.915 -0.013 2.978 0.00 0.00 -0.342 N ATOM 32 H LIG 1 9.539 -0.001 3.777 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 9.140 0.638 2.236 0.00 0.00 +0.144 HD ENDBRANCH 9 31 ENDBRANCH 1 13 BRANCH 4 34 ATOM 34 C LIG 1 -0.056 -1.962 0.533 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 -1.077 -1.580 1.606 0.00 0.00 +0.009 C BRANCH 35 36 ATOM 36 C LIG 1 -2.522 -1.480 1.103 0.00 0.00 +0.001 C BRANCH 36 37 ATOM 37 C LIG 1 -2.790 -0.244 0.242 0.00 0.00 +0.002 C BRANCH 37 38 ATOM 38 C LIG 1 -4.284 -0.083 -0.046 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 -4.557 1.167 -0.887 0.00 0.00 +0.101 C BRANCH 39 40 ATOM 40 N LIG 1 -5.992 1.390 -1.039 0.00 0.00 -0.343 N ATOM 41 H LIG 1 -6.453 1.561 -0.138 0.00 0.00 +0.146 HD BRANCH 40 42 ATOM 42 C LIG 1 -6.750 0.550 -1.854 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -8.043 0.176 -1.509 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -8.810 0.442 -0.290 0.00 0.00 +0.256 C ATOM 45 N LIG 1 -10.008 -0.206 -0.422 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -10.105 -0.835 -1.631 0.00 0.00 +0.255 C ATOM 47 O LIG 1 -11.036 -1.466 -2.093 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -8.399 1.086 0.660 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 -8.837 -0.616 -2.322 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -8.405 -1.079 -3.546 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -7.118 -0.712 -3.939 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -6.308 0.095 -3.107 0.00 0.00 +0.024 A BRANCH 45 53 ATOM 53 C LIG 1 -11.076 -0.108 0.561 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -12.148 0.867 0.064 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.943 1.749 -0.766 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.383 0.748 0.664 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.090 1.398 0.349 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.807 -0.226 1.535 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.961 -0.243 1.954 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -12.769 -1.225 1.993 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -11.708 -1.448 0.926 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 14