REMARK Name = BDB036588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.072 -1.112 0.360 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.807 0.067 0.092 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.409 1.264 0.734 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.341 1.197 1.627 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.637 0.054 1.927 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.644 0.496 2.852 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.753 1.804 3.094 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.823 2.241 2.328 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.994 -1.134 1.275 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.631 -3.404 0.441 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.333 -2.247 -0.357 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.883 0.210 -0.832 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.434 1.036 -0.625 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.505 -0.693 -1.587 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.692 -1.433 -2.462 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.680 -1.469 -2.403 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.287 -2.489 -3.039 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.533 -2.396 -2.624 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.738 -1.201 -1.939 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.625 -3.465 -2.814 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.773 -3.182 -3.749 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.774 -4.249 -4.091 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.288 -0.329 3.464 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.318 -1.303 3.164 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.811 0.203 3.905 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.660 1.387 4.715 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.524 -0.955 4.403 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.579 0.589 2.339 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.403 -0.253 1.235 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.923 0.097 -0.014 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.700 1.265 -0.158 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -3.900 2.082 0.962 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -3.329 1.765 2.200 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.411 1.559 -1.490 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -5.896 1.089 -1.436 0.00 0.00 +0.092 C ATOM 36 N LIG 1 -6.706 2.257 -1.864 0.00 0.00 -0.305 NA ATOM 37 C LIG 1 -8.034 2.256 -1.269 0.00 0.00 +0.104 C ATOM 38 C LIG 1 -5.945 3.441 -1.487 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -4.531 3.051 -1.874 0.00 0.00 +0.025 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -1.672 -1.402 1.329 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -2.519 -2.548 1.476 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -3.613 2.531 3.291 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.344 3.932 3.121 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10