REMARK Name = LIG000287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.850 -0.080 -0.147 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.496 -1.121 0.699 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.188 -2.032 1.110 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.087 -0.919 1.052 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.664 0.276 0.483 0.00 0.00 -0.018 A ATOM 6 C LIG 1 0.361 0.716 0.663 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.542 -0.064 1.414 0.00 0.00 -0.043 A ATOM 8 C LIG 1 -0.059 -1.271 1.989 0.00 0.00 +0.005 A ATOM 9 C LIG 1 1.256 -1.711 1.814 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.791 0.914 -0.256 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 9.348 0.137 -0.408 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.122 0.088 -0.426 0.00 0.00 +0.219 C ATOM 13 N LIG 1 7.377 0.685 0.560 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.899 1.131 1.301 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.011 0.854 0.603 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.502 1.565 1.468 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 5.218 0.222 -0.552 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.969 -0.978 -1.127 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.358 -0.541 -1.567 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -1.987 0.336 1.653 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -3.097 -0.019 0.650 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -2.677 1.424 0.880 0.00 0.00 +0.023 C BRANCH 21 23 ATOM 23 C LIG 1 -2.753 -0.654 -0.701 0.00 0.00 -0.038 A ATOM 24 C LIG 1 -2.201 -1.944 -0.791 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.889 -2.525 -2.025 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.142 -1.825 -3.199 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -1.721 -2.603 -4.868 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -2.710 -0.557 -3.149 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.015 0.016 -1.911 0.00 0.00 +0.005 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -4.426 -0.474 1.236 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 O LIG 1 -5.510 -0.180 0.345 0.00 0.00 -0.234 OA BRANCH 31 32 ATOM 32 O LIG 1 -5.814 1.236 0.523 0.00 0.00 -0.230 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.223 1.298 0.770 0.00 0.00 +0.256 C BRANCH 33 34 ATOM 34 C LIG 1 -7.681 2.738 1.032 0.00 0.00 +0.216 C ATOM 35 CL LIG 1 -9.448 2.755 1.345 0.00 0.00 -0.081 Cl ATOM 36 CL LIG 1 -7.346 3.787 -0.381 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -6.849 3.415 2.469 0.00 0.00 -0.081 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 7 20 TORSDOF 8