REMARK Name = BDB036668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.315 -3.098 -2.136 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.057 -3.908 -1.582 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.826 -2.208 -0.312 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.152 -0.832 -0.463 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.255 0.032 -1.112 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.068 -0.528 -1.577 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.718 -1.856 -1.439 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.440 -1.937 -2.055 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.054 -0.749 -2.529 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.078 0.132 -2.232 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.612 -2.730 -0.794 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.509 -4.334 0.553 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.792 -2.960 0.322 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.375 -0.377 0.097 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.032 -1.154 0.191 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.779 0.871 0.421 0.00 0.00 +0.119 A ATOM 17 N LIG 1 4.931 1.889 0.768 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.922 1.853 0.843 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 5.554 3.041 1.074 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.847 2.727 0.966 0.00 0.00 +0.068 A ATOM 21 C LIG 1 7.045 1.385 0.584 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.961 3.773 1.254 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.259 3.351 1.891 0.00 0.00 +0.010 C ATOM 24 C LIG 1 9.234 3.770 0.448 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.907 -3.149 -2.656 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.389 -4.470 -2.297 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.913 -2.721 -4.039 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.757 -1.995 -1.619 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.580 -2.064 -0.231 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.188 -1.123 0.610 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -4.036 -0.137 0.088 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -4.252 -0.113 -1.297 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -3.606 -1.022 -2.148 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.703 0.860 1.022 0.00 0.00 +0.039 C ATOM 35 C LIG 1 -4.272 2.301 0.709 0.00 0.00 +0.086 C ATOM 36 C LIG 1 -4.971 3.275 1.641 0.00 0.00 +0.262 C ATOM 37 F LIG 1 -4.467 3.136 2.895 0.00 0.00 -0.204 F ATOM 38 F LIG 1 -4.689 4.545 1.255 0.00 0.00 -0.204 F ATOM 39 C LIG 1 -6.494 3.062 1.657 0.00 0.00 +0.159 C ATOM 40 N LIG 1 -6.958 1.673 1.883 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -6.854 1.293 3.292 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -6.247 0.730 1.001 0.00 0.00 +0.092 C ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -1.762 -3.013 0.331 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.531 -3.984 1.048 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -3.934 -0.995 -3.475 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -3.318 0.111 -4.140 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10