REMARK Name = LIG001543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.612 -0.336 0.569 0.00 0.00 -0.222 N ATOM 2 C LIG 1 2.633 -0.938 1.313 0.00 0.00 +0.255 C ATOM 3 O LIG 1 2.699 -1.937 2.003 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.412 -0.163 1.108 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.714 0.867 0.243 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.766 1.786 -0.147 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.527 1.621 0.365 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.874 0.554 1.244 0.00 0.00 -0.042 A ATOM 9 C LIG 1 0.142 -0.342 1.626 0.00 0.00 +0.017 A ATOM 10 C LIG 1 3.129 0.753 -0.101 0.00 0.00 +0.254 C ATOM 11 O LIG 1 3.718 1.522 -0.835 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 7.795 1.150 -1.841 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 6.980 0.523 -1.168 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.929 0.683 0.193 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.523 1.420 0.548 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 5.917 0.290 1.033 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.759 0.843 2.121 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 4.987 -0.811 0.525 0.00 0.00 +0.171 C ATOM 19 C LIG 1 5.421 -1.417 -0.807 0.00 0.00 +0.041 C ATOM 20 C LIG 1 5.963 -0.398 -1.794 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 -2.301 0.445 1.743 0.00 0.00 +0.042 C ATOM 22 C LIG 1 -3.362 -0.352 0.955 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -2.868 -0.819 2.321 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 C LIG 1 -2.967 -1.189 -0.267 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -3.028 -2.595 -0.251 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -2.675 -3.358 -1.369 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.265 -2.722 -2.536 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -1.784 -3.747 -4.048 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -2.216 -1.334 -2.596 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -2.570 -0.580 -1.473 0.00 0.00 +0.006 A ENDBRANCH 22 24 BRANCH 22 31 ATOM 31 C LIG 1 -4.734 0.251 0.888 0.00 0.00 +0.318 C ATOM 32 O LIG 1 -5.721 -0.294 1.357 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.717 1.450 0.249 0.00 0.00 -0.460 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.014 2.065 0.112 0.00 0.00 +0.287 C BRANCH 34 35 ATOM 35 C LIG 1 -5.917 3.386 -0.666 0.00 0.00 +0.224 C ATOM 36 CL LIG 1 -4.843 4.539 0.190 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 -7.543 4.121 -0.817 0.00 0.00 -0.080 Cl ATOM 38 CL LIG 1 -5.259 3.102 -2.309 0.00 0.00 -0.080 Cl ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 22 31 ENDBRANCH 8 21 TORSDOF 7