REMARK Name = BDB033221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.592 -2.562 0.009 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.522 -2.219 0.837 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.042 -3.078 1.763 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -2.609 -4.291 1.822 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.602 -4.737 1.044 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.082 -3.846 0.155 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.936 -0.929 0.746 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.388 -0.390 -0.474 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.009 -0.326 0.217 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.688 1.028 0.032 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.180 0.881 0.326 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.840 -0.009 -0.646 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.972 -1.110 -1.104 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.923 -1.516 -0.071 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.809 -0.489 1.527 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.130 -0.514 -0.139 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.199 0.564 0.173 0.00 0.00 +0.132 C ATOM 18 O LIG 1 6.337 -0.123 0.729 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 7.516 0.677 0.726 0.00 0.00 +0.180 C ATOM 20 C LIG 1 8.023 0.903 -0.710 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.862 0.897 -1.714 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.577 1.401 -1.064 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.739 2.196 -0.766 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 8.175 3.047 -0.724 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.050 2.362 -1.798 0.00 0.00 +0.027 S ATOM 26 O LIG 1 10.243 3.787 -1.952 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.853 1.493 -2.934 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 11.377 1.727 -0.796 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -4.062 -1.642 -0.897 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -6.415 -1.304 -0.368 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -5.390 -1.701 -1.238 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.699 -2.089 -2.545 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -7.032 -2.131 -2.958 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -8.043 -1.773 -2.068 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -9.318 -1.819 -2.472 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -7.751 -1.361 -0.775 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.820 0.482 1.241 0.00 0.00 -0.290 N ATOM 38 C LIG 1 -6.134 -0.856 1.003 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -6.218 -1.697 1.894 0.00 0.00 -0.270 OA BRANCH 37 41 ATOM 40 C LIG 1 -4.544 2.438 0.323 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.770 1.533 0.202 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -7.062 2.352 0.194 0.00 0.00 +0.028 C ENDBRANCH 37 41 BRANCH 37 43 ATOM 43 C LIG 1 -5.665 0.861 2.658 0.00 0.00 +0.180 C BRANCH 43 44 ATOM 44 C LIG 1 -4.335 0.441 3.285 0.00 0.00 +0.358 C ATOM 45 F LIG 1 -3.345 1.267 2.849 0.00 0.00 -0.208 F ATOM 46 F LIG 1 -4.402 0.628 4.632 0.00 0.00 -0.208 F ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 11