REMARK Name = LIG000805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.037 -1.976 -1.845 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.399 -0.640 -1.580 0.00 0.00 +0.011 A ATOM 3 C LIG 1 1.743 -0.325 -1.482 0.00 0.00 -0.018 A ATOM 4 C LIG 1 2.398 0.983 -1.190 0.00 0.00 +0.144 C ATOM 5 N LIG 1 3.814 0.668 -1.320 0.00 0.00 -0.282 N ATOM 6 C LIG 1 4.029 -0.693 -1.482 0.00 0.00 +0.248 C ATOM 7 O LIG 1 5.084 -1.297 -1.486 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.710 -1.315 -1.639 0.00 0.00 +0.042 A ATOM 9 C LIG 1 2.393 -2.635 -1.891 0.00 0.00 +0.014 A ATOM 10 C LIG 1 1.039 -2.964 -1.993 0.00 0.00 +0.006 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.841 1.623 -0.919 0.00 0.00 +0.163 C ATOM 12 C LIG 1 5.188 1.478 0.571 0.00 0.00 +0.240 C ATOM 13 O LIG 1 4.383 1.106 1.423 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 6.441 1.910 0.941 0.00 0.00 -0.255 N ATOM 15 H LIG 1 6.653 1.852 1.928 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.394 2.506 0.154 0.00 0.00 +0.219 C ATOM 17 O LIG 1 8.417 2.974 0.646 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 7.077 2.637 -1.317 0.00 0.00 +0.098 C ATOM 19 C LIG 1 6.107 1.558 -1.772 0.00 0.00 +0.041 C ENDBRANCH 5 11 BRANCH 1 20 ATOM 20 C LIG 1 -1.421 -2.348 -1.946 0.00 0.00 +0.140 C BRANCH 20 22 ATOM 21 C LIG 1 -3.426 -2.212 -0.540 0.00 0.00 +0.262 C ATOM 22 N LIG 1 -2.059 -2.264 -0.659 0.00 0.00 -0.306 N ATOM 23 H LIG 1 -1.546 -2.545 0.172 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -4.220 -2.105 -1.461 0.00 0.00 -0.269 OA BRANCH 21 26 ATOM 25 N LIG 1 -3.161 -2.947 1.744 0.00 0.00 -0.084 NA ATOM 26 C LIG 1 -3.917 -2.300 0.901 0.00 0.00 +0.146 C BRANCH 25 28 ATOM 27 C LIG 1 -2.839 -3.657 3.900 0.00 0.00 +0.313 C ATOM 28 O LIG 1 -3.700 -2.922 3.037 0.00 0.00 -0.397 OA ENDBRANCH 25 28 BRANCH 26 29 ATOM 29 C LIG 1 -5.214 -1.587 1.205 0.00 0.00 +0.099 C BRANCH 29 30 ATOM 30 C LIG 1 -5.013 -0.098 1.352 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -4.603 0.448 2.576 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -4.395 1.825 2.707 0.00 0.00 +0.044 A ATOM 33 CL LIG 1 -3.895 2.421 4.250 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -4.584 2.684 1.615 0.00 0.00 -0.032 A ATOM 35 C LIG 1 -4.374 4.168 1.725 0.00 0.00 +0.045 C ATOM 36 C LIG 1 -4.988 2.132 0.391 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.198 0.757 0.260 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 26 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 7