REMARK Name = LIG000715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.159 -0.975 -1.417 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.799 -0.244 -2.086 0.00 0.00 -0.291 N ATOM 3 C LIG 1 2.056 -0.863 -2.518 0.00 0.00 +0.132 C ATOM 4 C LIG 1 2.713 0.189 -3.426 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.546 1.048 -3.890 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.635 1.075 -2.673 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.019 -2.186 -1.210 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.933 -1.157 -1.324 0.00 0.00 +0.099 A ATOM 9 S LIG 1 3.556 -2.738 -1.073 0.00 0.00 -0.078 S ATOM 10 C LIG 1 4.352 -2.189 0.339 0.00 0.00 +0.078 A ATOM 11 C LIG 1 4.110 -0.842 0.547 0.00 0.00 +0.118 A ATOM 12 N LIG 1 3.301 -0.262 -0.426 0.00 0.00 -0.239 NA BRANCH 11 13 ATOM 13 C LIG 1 4.695 -0.095 1.666 0.00 0.00 +0.212 C ATOM 14 O LIG 1 5.537 -0.603 2.406 0.00 0.00 -0.285 OA BRANCH 13 15 ATOM 15 C LIG 1 4.297 1.320 1.923 0.00 0.00 +0.024 A ATOM 16 C LIG 1 5.239 2.170 2.528 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.910 3.495 2.825 0.00 0.00 +0.039 A ATOM 18 C LIG 1 3.636 3.966 2.530 0.00 0.00 +0.123 A ATOM 19 F LIG 1 3.318 5.234 2.822 0.00 0.00 -0.205 F ATOM 20 C LIG 1 2.686 3.138 1.946 0.00 0.00 +0.039 A ATOM 21 C LIG 1 3.016 1.814 1.643 0.00 0.00 +0.014 A ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 -1.382 -0.220 -0.843 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 -1.001 0.495 0.470 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -2.061 1.547 0.857 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -2.036 1.911 2.347 0.00 0.00 +0.084 C ATOM 26 N LIG 1 -0.688 1.742 2.889 0.00 0.00 -0.305 NA ATOM 27 C LIG 1 -0.568 2.330 4.222 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -0.304 0.323 2.912 0.00 0.00 +0.084 C ATOM 29 C LIG 1 -0.753 -0.447 1.659 0.00 0.00 +0.021 C ENDBRANCH 22 23 BRANCH 22 31 ATOM 30 C LIG 1 -3.374 -1.411 -1.670 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.454 -1.197 -0.660 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.186 -2.024 -0.137 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -3.463 -0.686 -2.660 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.253 -2.667 -1.469 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -3.598 -3.818 -2.232 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -6.542 -3.466 -1.848 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -5.625 -2.343 -1.902 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -5.583 -1.957 -2.849 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 22 31 ENDBRANCH 1 22 TORSDOF 8