REMARK Name = LIG000555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.266 1.481 -0.822 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.677 1.428 0.433 0.00 0.00 +0.248 C ATOM 3 O LIG 1 3.178 1.670 1.514 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.291 0.992 0.233 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.116 0.710 -1.118 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -0.111 0.268 -1.588 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.166 0.104 -0.673 0.00 0.00 -0.021 A ATOM 8 C LIG 1 -0.963 0.412 0.690 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.278 0.855 1.159 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.393 0.938 -1.854 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.735 1.681 -0.179 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 7.521 1.698 -0.361 0.00 0.00 +0.219 C ATOM 13 N LIG 1 6.792 0.535 -0.372 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.310 -0.314 -0.192 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 5.472 0.369 -0.725 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.006 -0.761 -0.866 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.696 1.653 -1.053 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.300 2.849 -0.317 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.772 2.971 -0.676 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -2.468 -0.331 -1.110 0.00 0.00 -0.026 C ATOM 21 C LIG 1 -3.493 -1.306 -0.847 0.00 0.00 +0.066 C ATOM 22 C LIG 1 -2.959 -0.956 -2.166 0.00 0.00 -0.003 C BRANCH 21 23 ATOM 23 C LIG 1 -3.090 -2.685 -0.344 0.00 0.00 -0.031 A ATOM 24 C LIG 1 -2.572 -2.874 0.951 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -2.212 -4.139 1.427 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.376 -5.253 0.612 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -1.894 -6.965 1.248 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -2.903 -5.112 -0.667 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.259 -3.842 -1.133 0.00 0.00 +0.006 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -4.891 -0.832 -0.517 0.00 0.00 +0.221 C BRANCH 30 31 ATOM 31 O LIG 1 -5.091 -0.744 0.902 0.00 0.00 -0.233 OA BRANCH 31 32 ATOM 32 O LIG 1 -4.425 0.482 1.331 0.00 0.00 -0.230 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.421 1.248 2.017 0.00 0.00 +0.256 C BRANCH 33 34 ATOM 34 C LIG 1 -4.861 2.603 2.468 0.00 0.00 +0.216 C ATOM 35 CL LIG 1 -3.474 2.386 3.582 0.00 0.00 -0.081 Cl ATOM 36 CL LIG 1 -6.143 3.520 3.327 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -4.327 3.571 1.056 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