REMARK Name = BDB036544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.674 -1.612 -1.171 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.240 -0.344 -0.863 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -1.579 0.515 0.027 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.378 0.063 0.566 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.197 -1.161 0.288 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.391 -1.158 1.057 0.00 0.00 +0.188 A ATOM 7 N LIG 1 1.522 -0.021 1.745 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.414 0.745 1.434 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.457 -2.029 -0.605 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.977 -3.697 -2.308 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -2.404 -2.362 -2.069 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -3.491 -0.019 -1.444 0.00 0.00 -0.295 N ATOM 13 H LIG 1 -3.655 -0.582 -2.277 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.441 0.902 -1.190 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -5.372 1.222 -2.091 0.00 0.00 -0.153 NA ATOM 16 N LIG 1 -6.131 2.146 -1.472 0.00 0.00 -0.235 N ATOM 17 C LIG 1 -7.243 2.734 -2.178 0.00 0.00 +0.176 C ATOM 18 C LIG 1 -5.758 2.391 -0.176 0.00 0.00 +0.214 A ATOM 19 C LIG 1 -4.659 1.583 0.030 0.00 0.00 +0.112 A BRANCH 18 20 ATOM 20 O LIG 1 -6.443 3.253 0.580 0.00 0.00 -0.480 OA ATOM 21 C LIG 1 -5.973 3.411 1.914 0.00 0.00 +0.279 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 22 ATOM 22 N LIG 1 2.309 -2.199 1.075 0.00 0.00 -0.196 N ATOM 23 H LIG 1 2.245 -2.936 0.381 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 S LIG 1 3.837 -2.088 1.756 0.00 0.00 +0.081 S ATOM 25 O LIG 1 3.653 -1.859 3.174 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 4.553 -3.263 1.293 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 4.580 -0.690 0.965 0.00 0.00 +0.191 A ATOM 28 C LIG 1 4.537 -0.596 -0.435 0.00 0.00 +0.150 A ATOM 29 C LIG 1 5.061 0.528 -1.083 0.00 0.00 +0.048 A ATOM 30 C LIG 1 5.686 1.530 -0.346 0.00 0.00 +0.007 A ATOM 31 C LIG 1 5.780 1.414 1.040 0.00 0.00 +0.048 A ATOM 32 C LIG 1 5.215 0.315 1.699 0.00 0.00 +0.150 A BRANCH 28 33 ATOM 33 O LIG 1 3.931 -1.570 -1.188 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 4.898 -2.295 -1.955 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 32 35 ATOM 35 O LIG 1 5.413 0.206 3.047 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 4.586 1.121 3.770 0.00 0.00 +0.277 C ENDBRANCH 32 35 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 9