REMARK Name = LIG001149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.619 -0.234 0.311 0.00 0.00 -0.222 N ATOM 2 C LIG 1 2.315 -0.631 0.465 0.00 0.00 +0.255 C ATOM 3 O LIG 1 1.898 -1.519 1.184 0.00 0.00 -0.269 OA ATOM 4 C LIG 1 1.496 0.235 -0.398 0.00 0.00 +0.057 A ATOM 5 C LIG 1 2.376 1.091 -1.043 0.00 0.00 +0.050 A ATOM 6 C LIG 1 1.963 2.050 -1.948 0.00 0.00 +0.014 A ATOM 7 C LIG 1 0.596 2.137 -2.198 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.308 1.275 -1.544 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.128 0.303 -0.624 0.00 0.00 -0.008 A ATOM 10 C LIG 1 3.729 0.773 -0.600 0.00 0.00 +0.255 C ATOM 11 O LIG 1 4.731 1.318 -1.021 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 8.780 -0.528 0.010 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 7.600 -0.625 0.337 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.857 -1.709 -0.047 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.327 -2.287 -0.731 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 5.489 -1.724 -0.126 0.00 0.00 +0.240 C ATOM 17 O LIG 1 4.922 -2.365 -1.009 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 4.739 -0.921 0.940 0.00 0.00 +0.171 C ATOM 19 C LIG 1 5.640 -0.037 1.802 0.00 0.00 +0.041 C ATOM 20 C LIG 1 6.882 0.468 1.088 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 9 21 ATOM 21 C LIG 1 -0.824 -0.539 0.012 0.00 0.00 -0.026 C ATOM 22 C LIG 1 -2.231 -0.812 0.242 0.00 0.00 +0.066 C ATOM 23 C LIG 1 -1.110 -1.584 0.732 0.00 0.00 -0.003 C BRANCH 22 24 ATOM 24 C LIG 1 -2.952 0.012 1.295 0.00 0.00 -0.031 A ATOM 25 C LIG 1 -3.102 1.407 1.171 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -3.789 2.162 2.127 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -4.351 1.529 3.230 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -5.283 2.543 4.523 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -4.232 0.152 3.383 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -3.542 -0.594 2.422 0.00 0.00 +0.006 A ENDBRANCH 22 24 BRANCH 22 31 ATOM 31 C LIG 1 -3.062 -1.375 -0.883 0.00 0.00 +0.221 C BRANCH 31 32 ATOM 32 O LIG 1 -3.592 -0.293 -1.661 0.00 0.00 -0.233 OA BRANCH 32 33 ATOM 33 O LIG 1 -4.651 -0.874 -2.480 0.00 0.00 -0.230 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.845 -0.170 -2.112 0.00 0.00 +0.256 C BRANCH 34 35 ATOM 35 C LIG 1 -7.076 -0.730 -2.835 0.00 0.00 +0.216 C ATOM 36 CL LIG 1 -8.532 0.192 -2.328 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -6.905 -0.579 -4.611 0.00 0.00 -0.081 Cl ATOM 38 CL LIG 1 -7.330 -2.454 -2.414 0.00 0.00 -0.081 Cl ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 9 21 TORSDOF 8