REMARK Name = BDB036657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.325 1.278 4.287 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.019 2.162 4.691 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.385 -1.490 1.011 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.007 -0.663 0.040 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -2.950 0.729 0.178 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.274 1.230 1.288 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -1.651 0.460 2.254 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -1.099 1.425 3.141 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -1.407 2.671 2.761 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -2.125 2.545 1.590 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -1.717 -0.940 2.120 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -1.934 -3.725 1.734 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -2.492 -2.844 0.764 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -3.681 -1.299 -1.037 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -3.433 -2.291 -1.051 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.674 -0.829 -1.827 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -5.056 -1.539 -2.938 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -4.659 -2.405 -3.280 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -6.057 -0.977 -3.636 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -6.338 0.122 -2.935 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -5.514 0.262 -1.799 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -7.472 1.093 -3.369 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -7.369 2.570 -3.086 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -8.363 1.730 -2.334 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 0.832 0.088 4.513 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.122 -1.154 4.736 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 1.748 0.577 5.524 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 1.743 0.018 2.988 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.234 1.208 2.426 0.00 0.00 +0.151 A ATOM 30 C LIG 1 2.919 1.153 1.203 0.00 0.00 +0.058 A ATOM 31 C LIG 1 3.124 -0.055 0.507 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.624 -1.225 1.097 0.00 0.00 +0.058 A ATOM 33 C LIG 1 1.969 -1.196 2.335 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 3.829 -0.064 -0.791 0.00 0.00 +0.089 A ATOM 35 N LIG 1 3.760 1.077 -1.517 0.00 0.00 -0.250 NA ATOM 36 C LIG 1 4.402 1.061 -2.718 0.00 0.00 +0.155 A ATOM 37 C LIG 1 5.134 -0.023 -3.218 0.00 0.00 +0.139 A ATOM 38 N LIG 1 5.192 -1.153 -2.481 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 4.544 -1.150 -1.285 0.00 0.00 +0.141 A BRANCH 37 40 ATOM 40 N LIG 1 5.767 0.030 -4.474 0.00 0.00 -0.320 N ATOM 41 C LIG 1 6.636 1.192 -4.655 0.00 0.00 +0.130 C ATOM 42 C LIG 1 6.366 -1.243 -4.874 0.00 0.00 +0.130 C ENDBRANCH 37 40 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 2.033 2.370 3.123 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 2.214 3.599 2.426 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 1.514 -2.397 2.804 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 2.501 -3.023 3.629 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11