REMARK Name = LIG000971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.057 1.013 -0.773 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.620 -0.395 -0.465 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.116 -0.142 -0.206 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.793 -1.215 0.616 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.844 -1.765 -0.120 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.647 -2.774 0.364 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.369 -3.242 1.648 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.317 -2.702 2.409 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.333 -4.503 2.316 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.936 -1.141 -1.354 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.621 -1.346 -2.067 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.518 -1.676 1.893 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.971 -0.153 -1.500 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.839 0.563 -2.480 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.083 1.254 0.451 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.088 1.999 -0.347 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.545 2.361 -1.189 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.257 -1.495 -1.449 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.117 -2.758 -0.958 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.139 -2.962 0.369 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.475 -3.797 -1.819 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.944 -5.331 -1.196 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.459 -3.595 -3.196 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.084 -2.352 -3.705 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.271 -1.312 -2.840 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.305 0.489 -0.578 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.103 -0.071 -1.401 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.275 1.221 -0.007 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.370 1.916 1.000 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.453 -0.542 -0.862 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.639 0.357 -0.139 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.170 1.045 0.952 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.506 0.857 1.322 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.322 -0.015 0.593 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.788 -0.721 -0.494 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.750 -0.243 0.942 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.355 -1.231 0.545 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.382 0.709 1.692 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.014 1.641 1.812 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 9.380 0.586 1.814 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.543 -2.261 -2.513 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.832 -1.185 -1.910 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.446 1.973 0.537 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -3.541 3.230 1.452 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -3.233 2.873 2.916 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.602 4.359 1.001 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -4.991 3.755 1.379 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 7