REMARK Name = LIG001612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.336 -0.639 0.091 0.00 0.00 +0.210 A ATOM 2 C LIG 1 -0.888 -1.808 0.831 0.00 0.00 +0.288 A ATOM 3 O LIG 1 -0.230 -2.839 0.875 0.00 0.00 -0.265 OA ATOM 4 N LIG 1 -2.095 -1.592 1.454 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -2.661 -0.327 1.608 0.00 0.00 +0.353 A ATOM 6 O LIG 1 -3.705 -0.203 2.251 0.00 0.00 -0.244 OA ATOM 7 N LIG 1 -1.954 0.739 1.004 0.00 0.00 -0.181 N ATOM 8 N LIG 1 -0.843 0.549 0.207 0.00 0.00 -0.152 NA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 4.140 0.844 -1.097 0.00 0.00 +0.115 C ATOM 10 C LIG 1 3.239 -0.379 -1.258 0.00 0.00 +0.122 C ATOM 11 N LIG 1 2.077 -0.303 -0.372 0.00 0.00 -0.295 N ATOM 12 C LIG 1 0.853 -0.790 -0.826 0.00 0.00 +0.272 C ATOM 13 O LIG 1 0.659 -1.307 -1.919 0.00 0.00 -0.268 OA ATOM 14 C LIG 1 2.267 0.291 0.951 0.00 0.00 +0.108 C ATOM 15 C LIG 1 3.733 0.303 1.369 0.00 0.00 +0.020 C ATOM 16 C LIG 1 4.611 1.036 0.352 0.00 0.00 +0.018 C BRANCH 9 17 ATOM 17 C LIG 1 5.328 0.808 -2.034 0.00 0.00 +0.312 C ATOM 18 O LIG 1 5.803 1.812 -2.549 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 5.831 -0.449 -2.162 0.00 0.00 -0.465 OA BRANCH 19 21 ATOM 20 C LIG 1 8.248 -0.363 -2.184 0.00 0.00 +0.048 C ATOM 21 C LIG 1 6.989 -0.580 -3.001 0.00 0.00 +0.229 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 9 17 ENDBRANCH 1 12 BRANCH 7 22 ATOM 22 C LIG 1 -2.341 2.129 1.103 0.00 0.00 +0.071 A ATOM 23 C LIG 1 -1.696 3.101 0.308 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -2.024 4.471 0.365 0.00 0.00 -0.046 A ATOM 25 C LIG 1 -1.298 5.439 -0.530 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -3.027 4.900 1.247 0.00 0.00 -0.047 A ATOM 27 C LIG 1 -3.425 6.346 1.349 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -3.669 3.950 2.047 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.331 2.591 1.976 0.00 0.00 +0.028 A ENDBRANCH 7 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.752 -2.734 2.070 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 C LIG 1 -3.654 -3.450 1.087 0.00 0.00 -0.027 A ATOM 32 C LIG 1 -3.166 -4.516 0.314 0.00 0.00 +0.017 A ATOM 33 C LIG 1 -3.988 -5.167 -0.621 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -5.316 -4.739 -0.770 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.806 -3.676 -0.014 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.980 -3.033 0.907 0.00 0.00 +0.005 A BRANCH 33 37 ATOM 37 C LIG 1 -3.473 -6.329 -1.435 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.908 -7.528 -0.955 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.872 -6.282 -2.736 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.114 -6.413 -1.466 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 8