REMARK Name = LIG001517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.266 -1.560 0.139 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.814 -2.057 0.836 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.361 -1.588 2.114 0.00 0.00 +0.132 C ATOM 4 C LIG 1 2.358 -2.685 2.493 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.879 -3.168 1.146 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.654 -3.083 0.249 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.512 -1.956 -1.007 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.042 -0.245 1.952 0.00 0.00 +0.099 A ATOM 9 S LIG 1 2.239 0.775 3.323 0.00 0.00 -0.078 S ATOM 10 C LIG 1 2.900 1.987 2.316 0.00 0.00 +0.078 A ATOM 11 C LIG 1 2.974 1.546 1.007 0.00 0.00 +0.118 A ATOM 12 N LIG 1 2.517 0.241 0.825 0.00 0.00 -0.239 NA BRANCH 11 13 ATOM 13 C LIG 1 3.443 2.393 -0.092 0.00 0.00 +0.212 C ATOM 14 O LIG 1 3.638 3.600 0.054 0.00 0.00 -0.285 OA BRANCH 13 15 ATOM 15 C LIG 1 3.681 1.799 -1.444 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.200 0.508 -1.614 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.447 0.017 -2.902 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.186 0.817 -4.005 0.00 0.00 +0.123 A ATOM 19 F LIG 1 4.438 0.343 -5.237 0.00 0.00 -0.205 F ATOM 20 C LIG 1 3.677 2.102 -3.854 0.00 0.00 +0.039 A ATOM 21 C LIG 1 3.432 2.598 -2.570 0.00 0.00 +0.014 A ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 -1.188 -0.521 0.827 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 C LIG 1 -2.525 -1.117 1.331 0.00 0.00 +0.018 C ATOM 24 C LIG 1 -3.486 -1.563 0.205 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -4.577 -2.532 0.671 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.881 -2.398 2.157 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -3.643 -2.660 3.017 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.326 -2.253 2.346 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 30 ATOM 29 C LIG 1 -0.912 1.823 0.016 0.00 0.00 +0.230 C ATOM 30 N LIG 1 -1.428 0.549 -0.133 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.806 0.309 -1.044 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -0.323 2.195 1.032 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 -1.165 2.734 -1.213 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -0.485 4.092 -1.019 0.00 0.00 +0.034 C BRANCH 33 36 ATOM 35 C LIG 1 -3.005 3.473 -2.643 0.00 0.00 +0.101 C ATOM 36 N LIG 1 -2.631 2.843 -1.387 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 -2.999 3.385 -0.604 0.00 0.00 +0.122 HD ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 8