REMARK Name = BDB036693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.068 -0.180 1.884 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.771 0.044 0.672 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.609 1.259 -0.009 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.743 2.192 0.557 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.035 2.011 1.732 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.301 3.223 1.866 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.579 4.074 0.871 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.466 3.417 0.043 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.211 0.797 2.422 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.606 -1.701 3.673 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.297 -1.411 2.462 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.654 -0.972 0.220 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.381 -1.876 0.613 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.673 -0.914 -0.665 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.422 0.210 -0.901 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.335 1.113 -0.453 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.399 0.036 -1.809 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.293 -1.257 -2.120 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.258 -1.905 -1.420 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.238 -1.965 -3.124 0.00 0.00 +0.040 C ATOM 21 C LIG 1 7.524 -1.313 -4.453 0.00 0.00 +0.010 C ATOM 22 C LIG 1 6.665 -2.542 -4.394 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.614 3.638 2.826 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.031 4.547 2.631 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.705 2.637 3.608 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.946 1.844 4.551 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.779 3.483 4.089 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.395 1.607 2.335 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.448 0.219 2.478 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -2.934 -0.580 1.438 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -3.434 -0.011 0.264 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -3.407 1.385 0.144 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -2.890 2.203 1.161 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -3.929 -0.817 -0.774 0.00 0.00 -0.325 N ATOM 35 C LIG 1 -4.352 -2.183 -0.732 0.00 0.00 +0.138 C ATOM 36 C LIG 1 -5.046 -1.968 -2.087 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -4.782 -0.469 -1.866 0.00 0.00 +0.138 C BRANCH 36 38 ATOM 38 O LIG 1 -4.425 -2.603 -3.234 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -5.038 -2.348 -4.489 0.00 0.00 +0.194 C ENDBRANCH 36 38 ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -1.977 -0.439 3.581 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -3.027 -0.646 4.529 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -2.858 3.571 1.082 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.020 4.163 -0.203 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11