REMARK Name = LIG000974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.278 0.202 -0.240 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.348 -0.452 0.554 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -1.440 -0.788 1.717 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.172 -0.701 -0.286 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -0.463 -0.267 -1.579 0.00 0.00 -0.018 A ATOM 6 C LIG 1 0.475 -0.395 -2.589 0.00 0.00 +0.008 A ATOM 7 C LIG 1 1.716 -0.960 -2.270 0.00 0.00 +0.029 A ATOM 8 C LIG 1 1.992 -1.383 -0.951 0.00 0.00 +0.112 A ATOM 9 C LIG 1 1.037 -1.269 0.063 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.857 0.264 -1.633 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -7.193 -0.126 2.231 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -6.109 0.022 1.674 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -5.596 -0.953 0.856 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -6.146 -1.798 0.776 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -4.478 -0.885 0.058 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -4.226 -1.788 -0.740 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -3.671 0.420 0.140 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -3.842 1.071 1.512 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -5.321 1.308 1.775 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 S LIG 1 3.570 -2.100 -0.580 0.00 0.00 +0.085 S ATOM 21 O LIG 1 3.429 -2.983 0.560 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 4.198 -2.515 -1.818 0.00 0.00 -0.148 OA BRANCH 20 23 ATOM 23 N LIG 1 4.475 -0.790 -0.035 0.00 0.00 -0.206 N ATOM 24 C LIG 1 5.132 0.111 -0.824 0.00 0.00 +0.145 A ATOM 25 C LIG 1 5.561 1.102 0.048 0.00 0.00 +0.163 A ATOM 26 N LIG 1 5.116 0.802 1.338 0.00 0.00 -0.230 NA ATOM 27 C LIG 1 4.461 -0.336 1.245 0.00 0.00 +0.222 A BRANCH 25 28 ATOM 28 C LIG 1 6.358 2.342 -0.259 0.00 0.00 +0.436 C ATOM 29 F LIG 1 6.646 2.433 -1.587 0.00 0.00 -0.164 F ATOM 30 F LIG 1 5.688 3.476 0.067 0.00 0.00 -0.164 F ATOM 31 F LIG 1 7.545 2.369 0.398 0.00 0.00 -0.164 F ENDBRANCH 25 28 ENDBRANCH 20 23 ENDBRANCH 8 20 TORSDOF 4