REMARK Name = BDB045088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.052 1.228 1.018 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -2.878 0.602 0.691 0.00 0.00 +0.088 A ATOM 3 N LIG 1 -2.615 -0.434 -0.131 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -3.364 -0.921 -0.620 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.345 -1.011 -0.183 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -1.228 -2.283 -0.992 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -0.031 -3.134 -0.585 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.228 -2.292 -0.496 0.00 0.00 +0.080 C ATOM 9 C LIG 1 1.031 -1.143 0.466 0.00 0.00 +0.162 C ATOM 10 O LIG 1 1.954 -0.755 1.180 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.299 -0.468 0.492 0.00 0.00 +0.028 C ATOM 12 C LIG 1 -0.406 0.830 1.311 0.00 0.00 +0.142 C ATOM 13 C LIG 1 -1.859 1.237 1.427 0.00 0.00 +0.100 A ATOM 14 N LIG 1 -2.352 2.207 2.208 0.00 0.00 -0.175 NA ATOM 15 N LIG 1 -3.675 2.184 1.931 0.00 0.00 -0.269 N ATOM 16 H LIG 1 -4.281 2.848 2.404 0.00 0.00 +0.189 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.416 1.948 0.723 0.00 0.00 +0.120 A ATOM 18 O LIG 1 1.675 2.097 1.226 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.286 3.105 0.539 0.00 0.00 +0.169 A ATOM 20 C LIG 1 1.402 3.629 -0.383 0.00 0.00 +0.057 A ATOM 21 C LIG 1 0.205 2.880 -0.274 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.930 3.576 0.861 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.723 2.145 0.293 0.00 0.00 +0.175 A ATOM 24 N LIG 1 4.297 0.885 0.612 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.464 0.649 1.141 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.172 -0.007 0.042 0.00 0.00 +0.067 A ATOM 27 C LIG 1 6.106 0.795 -0.605 0.00 0.00 +0.090 A ATOM 28 C LIG 1 7.160 0.187 -1.304 0.00 0.00 +0.030 A ATOM 29 C LIG 1 7.235 -1.212 -1.324 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.282 -1.990 -0.661 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.223 -1.402 0.041 0.00 0.00 +0.028 A ATOM 32 N LIG 1 5.817 2.127 -0.435 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -5.414 1.055 0.620 0.00 0.00 +0.359 C ATOM 34 O LIG 1 -6.345 1.731 1.037 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.521 0.035 -0.279 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -7.553 -1.197 0.181 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -6.848 -0.235 -0.756 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 6