REMARK Name = BDB039207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.031 5.329 0.345 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.966 3.947 0.352 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.639 3.341 0.337 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.627 1.857 0.069 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -4.820 1.116 -0.084 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -4.777 -0.258 -0.353 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -3.564 -0.946 -0.449 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -2.385 -0.212 -0.272 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -1.038 -0.542 -0.287 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.316 0.624 -0.073 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.136 1.642 0.102 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -6.151 1.823 -0.018 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -2.406 1.155 -0.023 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -6.069 3.107 0.803 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -4.061 6.060 0.178 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.182 0.804 -0.031 0.00 0.00 +0.055 C ATOM 17 C LIG 1 1.873 0.485 -1.363 0.00 0.00 +0.012 C ATOM 18 C LIG 1 3.381 0.723 -1.288 0.00 0.00 +0.013 C ATOM 19 C LIG 1 4.014 -0.027 -0.112 0.00 0.00 +0.077 C ATOM 20 C LIG 1 3.345 0.367 1.210 0.00 0.00 +0.013 C ATOM 21 C LIG 1 1.838 0.118 1.174 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 5.510 0.255 -0.075 0.00 0.00 +0.235 C ATOM 23 N LIG 1 6.274 -0.598 -0.883 0.00 0.00 -0.190 N ATOM 24 H LIG 1 5.847 -1.346 -1.421 0.00 0.00 +0.176 HD ATOM 25 O LIG 1 6.013 1.129 0.615 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 S LIG 1 7.859 -0.339 -1.294 0.00 0.00 +0.042 S ATOM 27 O LIG 1 7.997 1.004 -1.806 0.00 0.00 -0.155 OA ATOM 28 O LIG 1 8.214 -1.482 -2.111 0.00 0.00 -0.155 OA ATOM 29 C LIG 1 8.721 -0.493 0.258 0.00 0.00 +0.218 C ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 31 ATOM 30 C LIG 1 -6.399 7.220 0.534 0.00 0.00 +0.282 C ATOM 31 O LIG 1 -6.295 5.796 0.544 0.00 0.00 -0.454 OA ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 -0.500 -1.891 -0.496 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -0.780 -2.389 -1.918 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 C LIG 1 -0.958 -2.872 0.606 0.00 0.00 +0.060 C BRANCH 34 35 ATOM 35 C LIG 1 -0.066 -4.088 0.724 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -0.349 -5.254 0.002 0.00 0.00 +0.004 A ATOM 37 C LIG 1 0.488 -6.367 0.098 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.612 -6.326 0.920 0.00 0.00 +0.000 A ATOM 39 C LIG 1 1.899 -5.173 1.649 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.065 -4.059 1.552 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 7