REMARK Name = BDB037261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.626 -1.086 1.890 0.00 0.00 -0.219 N ATOM 2 H LIG 1 1.516 -0.320 2.532 0.00 0.00 +0.166 HD ATOM 3 C LIG 1 0.826 -1.253 0.795 0.00 0.00 +0.274 C ATOM 4 O LIG 1 1.100 -1.928 -0.190 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.454 -0.487 0.849 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -0.796 0.173 -0.283 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -1.950 0.872 -0.261 0.00 0.00 +0.220 A ATOM 8 C LIG 1 -2.780 0.966 0.856 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -2.393 0.276 2.012 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.214 -0.465 2.013 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 -2.323 1.575 -1.386 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 -1.591 1.209 -2.551 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 -4.058 1.761 0.821 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 -5.106 1.134 0.021 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -5.902 1.909 -0.747 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -6.759 1.044 -1.294 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -6.546 -0.273 -0.851 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -5.484 -0.182 0.016 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 3.178 -1.706 1.939 0.00 0.00 +0.159 S ATOM 20 O LIG 1 2.960 -3.132 2.037 0.00 0.00 -0.223 OA ATOM 21 N LIG 1 3.770 -0.855 3.075 0.00 0.00 -0.232 NA ATOM 22 H LIG 1 4.710 -1.189 3.299 0.00 0.00 +0.199 HD BRANCH 19 24 ATOM 23 C LIG 1 3.884 -0.172 -0.260 0.00 0.00 +0.141 A ATOM 24 C LIG 1 4.098 -1.338 0.488 0.00 0.00 +0.142 A ATOM 25 C LIG 1 5.062 -2.260 0.086 0.00 0.00 +0.145 A ATOM 26 F LIG 1 5.338 -3.346 0.820 0.00 0.00 -0.204 F ATOM 27 C LIG 1 5.804 -2.054 -1.072 0.00 0.00 +0.040 A ATOM 28 C LIG 1 5.591 -0.909 -1.832 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.642 0.032 -1.421 0.00 0.00 +0.047 A BRANCH 23 31 ATOM 30 C LIG 1 2.405 1.623 -0.748 0.00 0.00 +0.277 C ATOM 31 O LIG 1 2.989 0.750 0.216 0.00 0.00 -0.494 OA ENDBRANCH 23 31 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 7