REMARK Name = BDB039264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.271 -4.980 0.472 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.096 -3.606 0.441 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.725 -3.117 0.337 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.599 -1.639 0.069 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -4.730 -0.795 -0.011 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -4.583 0.572 -0.279 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -3.321 1.152 -0.443 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -2.203 0.311 -0.340 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.825 0.536 -0.434 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.201 -0.702 -0.318 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.105 -1.637 -0.073 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -6.111 -1.385 0.129 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -2.331 -1.046 -0.101 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -6.094 -2.673 0.948 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -4.376 -5.790 0.259 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.248 -1.121 -0.423 0.00 0.00 +0.058 C ATOM 17 C LIG 1 2.058 -0.936 0.857 0.00 0.00 +0.028 C ATOM 18 C LIG 1 3.399 -1.651 0.719 0.00 0.00 +0.111 C ATOM 19 N LIG 1 4.105 -1.284 -0.529 0.00 0.00 -0.164 NA ATOM 20 C LIG 1 3.450 -0.341 -1.444 0.00 0.00 +0.111 C ATOM 21 C LIG 1 1.994 -0.724 -1.694 0.00 0.00 +0.028 C BRANCH 19 22 ATOM 22 S LIG 1 5.772 -1.376 -0.549 0.00 0.00 +0.114 S ATOM 23 O LIG 1 6.191 -1.602 -1.915 0.00 0.00 -0.138 OA ATOM 24 O LIG 1 6.238 -2.232 0.514 0.00 0.00 -0.138 OA BRANCH 22 25 ATOM 25 N LIG 1 6.277 0.163 -0.225 0.00 0.00 -0.176 N ATOM 26 H LIG 1 7.157 0.337 -0.700 0.00 0.00 +0.178 HD ATOM 27 C LIG 1 5.963 0.936 0.900 0.00 0.00 +0.230 C ATOM 28 O LIG 1 4.980 0.761 1.607 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 6.920 2.072 1.138 0.00 0.00 +0.111 C ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 31 ATOM 30 C LIG 1 -6.772 -6.749 0.787 0.00 0.00 +0.282 C ATOM 31 O LIG 1 -6.552 -5.338 0.763 0.00 0.00 -0.454 OA ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 -0.309 1.898 -0.619 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -0.245 2.291 -2.100 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 C LIG 1 0.965 2.239 0.165 0.00 0.00 +0.060 C BRANCH 34 35 ATOM 35 C LIG 1 1.253 3.722 0.255 0.00 0.00 -0.045 A ATOM 36 C LIG 1 0.551 4.527 1.161 0.00 0.00 +0.004 A ATOM 37 C LIG 1 0.811 5.896 1.239 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.774 6.472 0.414 0.00 0.00 +0.000 A ATOM 39 C LIG 1 2.477 5.681 -0.492 0.00 0.00 +0.000 A ATOM 40 C LIG 1 2.220 4.312 -0.571 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 7