REMARK Name = LIG000951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.651 -0.699 -0.326 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.268 0.305 -1.187 0.00 0.00 -0.283 N ATOM 3 C LIG 1 -0.840 0.579 -1.375 0.00 0.00 +0.198 C ATOM 4 C LIG 1 -0.764 1.538 -2.561 0.00 0.00 +0.225 C ATOM 5 F LIG 1 0.296 1.248 -3.362 0.00 0.00 -0.240 F ATOM 6 C LIG 1 -2.062 1.282 -3.321 0.00 0.00 +0.168 C ATOM 7 C LIG 1 -3.063 0.986 -2.204 0.00 0.00 +0.143 C ATOM 8 O LIG 1 -1.796 -1.342 0.295 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -0.263 1.310 -0.155 0.00 0.00 +0.237 C ATOM 10 N LIG 1 1.059 1.144 0.152 0.00 0.00 -0.310 N ATOM 11 H LIG 1 1.323 1.608 1.014 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -0.927 2.121 0.495 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 1.894 0.049 -0.291 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 3.293 0.194 0.242 0.00 0.00 -0.030 A ATOM 15 C LIG 1 3.701 -0.520 1.376 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.994 -0.365 1.883 0.00 0.00 +0.009 A ATOM 17 C LIG 1 5.900 0.512 1.274 0.00 0.00 -0.010 A ATOM 18 C LIG 1 5.488 1.232 0.146 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.195 1.079 -0.363 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 7.258 0.673 1.793 0.00 0.00 +0.042 A ATOM 21 C LIG 1 8.486 0.457 1.181 0.00 0.00 +0.053 A ATOM 22 C LIG 1 8.722 -0.043 -0.200 0.00 0.00 +0.067 C ATOM 23 N LIG 1 9.593 0.743 1.968 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 9.199 1.161 3.149 0.00 0.00 +0.156 A ATOM 25 S LIG 1 7.508 1.238 3.398 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 6 26 ATOM 26 O LIG 1 -1.940 0.131 -4.165 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -1.079 0.207 -4.621 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 1 28 ATOM 28 C LIG 1 -4.162 -0.980 -0.112 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -5.241 -2.853 -2.192 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -4.565 -3.345 -0.942 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -4.278 -2.438 0.037 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -3.698 -2.850 0.762 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -4.287 -4.530 -0.780 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -4.766 -0.224 1.115 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.708 1.300 0.897 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -4.039 -0.554 2.433 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -6.253 -0.613 1.271 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8