REMARK Name = BDB033697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.773 0.647 -1.684 0.00 0.00 +0.237 A ATOM 2 C LIG 1 -1.409 0.780 -3.003 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.067 0.635 -3.247 0.00 0.00 +0.138 A ATOM 4 N LIG 1 0.842 0.377 -2.283 0.00 0.00 -0.221 NA ATOM 5 C LIG 1 0.398 0.253 -1.024 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -0.896 0.383 -0.693 0.00 0.00 -0.178 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.331 1.046 -4.052 0.00 0.00 +0.106 C ATOM 8 N LIG 1 -3.058 1.260 -4.930 0.00 0.00 -0.191 NA ENDBRANCH 2 7 BRANCH 5 9 ATOM 9 N LIG 1 1.254 -0.013 0.040 0.00 0.00 -0.284 N ATOM 10 H LIG 1 0.714 -0.080 0.891 0.00 0.00 +0.155 HD BRANCH 9 11 ATOM 11 C LIG 1 2.621 -0.294 0.141 0.00 0.00 +0.034 A ATOM 12 C LIG 1 3.483 -0.385 -0.959 0.00 0.00 +0.025 A ATOM 13 C LIG 1 4.848 -0.649 -0.793 0.00 0.00 +0.030 A ATOM 14 C LIG 1 5.369 -0.809 0.490 0.00 0.00 +0.105 A ATOM 15 C LIG 1 4.536 -0.729 1.604 0.00 0.00 +0.030 A ATOM 16 C LIG 1 3.174 -0.467 1.423 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 S LIG 1 7.097 -1.145 0.691 0.00 0.00 +0.056 S ATOM 18 O LIG 1 7.548 -1.911 -0.445 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 7.329 -1.561 2.055 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 7.755 0.401 0.574 0.00 0.00 -0.204 NA ATOM 21 H LIG 1 7.083 1.105 0.271 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 8.187 0.644 1.468 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 1 23 ATOM 23 O LIG 1 -3.114 0.761 -1.378 0.00 0.00 -0.469 OA BRANCH 23 26 ATOM 24 C LIG 1 -2.937 -1.629 0.747 0.00 0.00 +0.045 C ATOM 25 C LIG 1 -3.991 -0.558 0.515 0.00 0.00 +0.100 C ATOM 26 C LIG 1 -3.444 0.792 0.012 0.00 0.00 +0.206 C ATOM 27 C LIG 1 -4.643 1.722 0.217 0.00 0.00 +0.047 C ATOM 28 C LIG 1 -5.329 1.220 1.487 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -4.715 -0.150 1.799 0.00 0.00 +0.038 C BRANCH 25 30 ATOM 30 O LIG 1 -4.964 -1.086 -0.396 0.00 0.00 -0.385 OA ATOM 31 H LIG 1 -4.593 -0.997 -1.292 0.00 0.00 +0.210 HD ENDBRANCH 25 30 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 8