REMARK Name = BDB047936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.080 2.586 -2.674 0.00 0.00 +0.132 C ATOM 2 N LIG 1 0.556 2.195 -1.375 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -0.057 0.944 -1.283 0.00 0.00 +0.215 C ATOM 4 O LIG 1 -0.171 0.206 -2.263 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.014 2.977 -0.215 0.00 0.00 +0.148 C BRANCH 5 6 ATOM 6 C LIG 1 2.484 2.729 0.155 0.00 0.00 +0.248 C BRANCH 6 7 ATOM 7 O LIG 1 2.633 1.386 0.616 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 3.905 0.957 0.872 0.00 0.00 +0.121 A ATOM 9 C LIG 1 5.037 1.766 0.975 0.00 0.00 +0.046 A ATOM 10 C LIG 1 6.285 1.197 1.250 0.00 0.00 +0.007 A ATOM 11 C LIG 1 6.417 -0.187 1.429 0.00 0.00 -0.042 A ATOM 12 C LIG 1 5.276 -0.994 1.323 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.031 -0.422 1.053 0.00 0.00 +0.046 A BRANCH 11 14 ATOM 14 C LIG 1 7.768 -0.808 1.699 0.00 0.00 +0.083 C BRANCH 14 15 ATOM 15 C LIG 1 8.464 -1.265 0.457 0.00 0.00 +0.058 A ATOM 16 C LIG 1 8.570 -2.519 -0.002 0.00 0.00 +0.204 A ATOM 17 N LIG 1 9.289 -2.648 -1.150 0.00 0.00 -0.287 N ATOM 18 H LIG 1 9.470 -3.512 -1.636 0.00 0.00 +0.172 HD ATOM 19 C LIG 1 9.811 -1.483 -1.659 0.00 0.00 +0.291 A ATOM 20 O LIG 1 10.489 -1.368 -2.665 0.00 0.00 -0.260 OA ATOM 21 S LIG 1 9.337 -0.158 -0.589 0.00 0.00 -0.028 S BRANCH 16 22 ATOM 22 O LIG 1 8.030 -3.625 0.572 0.00 0.00 -0.493 OA ATOM 23 H LIG 1 8.215 -4.379 -0.012 0.00 0.00 +0.294 HD ENDBRANCH 16 22 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -0.606 0.540 0.080 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 -1.429 -0.751 0.068 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 -2.745 -0.703 -0.722 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 -3.679 0.439 -0.302 0.00 0.00 +0.014 C BRANCH 27 28 ATOM 28 C LIG 1 -5.033 0.409 -1.036 0.00 0.00 +0.055 C BRANCH 28 29 ATOM 29 C LIG 1 -5.947 -0.793 -0.715 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -6.389 -0.928 0.743 0.00 0.00 +0.078 C BRANCH 30 31 ATOM 31 S LIG 1 -7.362 -2.449 1.002 0.00 0.00 -0.087 S BRANCH 31 32 ATOM 32 C LIG 1 -6.065 -3.641 1.115 0.00 0.00 +0.203 C ATOM 33 O LIG 1 -4.885 -3.340 0.982 0.00 0.00 -0.284 OA BRANCH 32 34 ATOM 34 C LIG 1 -6.547 -5.079 1.296 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 N LIG 1 -6.814 -5.714 -0.006 0.00 0.00 -0.323 NA ATOM 36 H LIG 1 -7.516 -5.164 -0.505 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -5.963 -5.660 -0.571 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 S LIG 1 -5.946 2.005 -0.968 0.00 0.00 -0.083 S BRANCH 38 39 ATOM 39 C LIG 1 -5.557 2.602 0.647 0.00 0.00 +0.203 C ATOM 40 O LIG 1 -5.682 1.898 1.642 0.00 0.00 -0.284 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.171 4.078 0.705 0.00 0.00 +0.165 C BRANCH 41 42 ATOM 42 N LIG 1 -3.989 4.377 -0.122 0.00 0.00 -0.323 NA ATOM 43 H LIG 1 -3.827 5.384 -0.113 0.00 0.00 +0.119 HD ATOM 44 H LIG 1 -4.196 4.133 -1.092 0.00 0.00 +0.119 HD ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 22