REMARK Name = LIG001461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.318 -0.536 1.250 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.280 0.674 0.483 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -1.773 0.726 0.941 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -2.046 -0.807 1.108 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -0.828 -1.337 1.759 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -0.889 -1.256 2.775 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.505 1.978 0.564 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.649 2.763 -0.593 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.085 2.345 -1.737 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.369 3.958 -0.578 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.551 4.892 -2.012 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 1.954 4.401 0.604 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.817 3.644 1.766 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.100 2.443 1.748 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.685 1.415 -0.092 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -2.829 0.904 -1.395 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -2.161 -0.196 -1.765 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.639 1.509 -2.354 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.334 2.663 -2.028 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.337 3.423 -3.198 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.217 3.209 -0.754 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.400 2.595 0.203 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.363 -0.701 -0.063 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.525 0.224 0.323 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.216 -1.386 0.309 0.00 0.00 +0.235 C ATOM 26 O LIG 1 0.919 -2.519 -0.054 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.405 -0.169 -1.210 0.00 0.00 +0.142 A ATOM 28 C LIG 1 3.372 -1.103 -0.965 0.00 0.00 +0.076 A ATOM 29 C LIG 1 3.381 -2.335 -1.623 0.00 0.00 +0.028 A ATOM 30 C LIG 1 4.418 -2.652 -2.504 0.00 0.00 +0.017 A ATOM 31 C LIG 1 5.455 -1.742 -2.714 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.449 -0.493 -2.081 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.094 2.105 -1.002 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.293 1.025 -0.533 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 6.544 -2.111 -3.642 0.00 0.00 +0.337 C ATOM 36 O LIG 1 6.354 -2.599 -4.740 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.766 -1.874 -3.120 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.765 -1.660 -2.168 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -1.862 1.358 2.290 0.00 0.00 +0.076 C ATOM 40 N LIG 1 -1.909 1.838 3.347 0.00 0.00 -0.196 NA ENDBRANCH 3 39 BRANCH 4 41 ATOM 41 C LIG 1 -3.343 -1.160 1.871 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -3.876 -2.618 1.743 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -5.144 -2.733 2.615 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.860 -3.661 2.233 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.265 -2.936 0.288 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 10