REMARK Name = BDB039356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.452 3.728 -4.344 0.00 0.00 +0.150 C ATOM 2 N LIG 1 -3.141 3.232 -3.176 0.00 0.00 -0.335 N ATOM 3 C LIG 1 -2.526 2.594 -2.130 0.00 0.00 +0.141 A ATOM 4 C LIG 1 -3.505 2.264 -1.197 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -3.098 1.593 -0.026 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -1.719 1.325 0.085 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -0.826 1.696 -0.925 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -4.743 2.733 -1.723 0.00 0.00 +0.029 A ATOM 9 N LIG 1 -1.206 2.345 -2.050 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -4.489 3.323 -2.943 0.00 0.00 +0.088 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.622 1.407 -0.832 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.097 0.185 -0.304 0.00 0.00 +0.016 A ATOM 13 C LIG 1 2.464 -0.041 -0.238 0.00 0.00 -0.017 A ATOM 14 C LIG 1 3.210 -1.222 0.282 0.00 0.00 +0.144 C ATOM 15 N LIG 1 4.596 -0.881 -0.009 0.00 0.00 -0.282 N ATOM 16 C LIG 1 4.720 0.416 -0.485 0.00 0.00 +0.248 C ATOM 17 O LIG 1 5.734 1.052 -0.692 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.359 0.926 -0.684 0.00 0.00 +0.042 A ATOM 19 C LIG 1 2.948 2.133 -1.209 0.00 0.00 +0.014 A ATOM 20 C LIG 1 1.571 2.363 -1.284 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 5.699 -1.668 0.532 0.00 0.00 +0.163 C ATOM 22 C LIG 1 6.101 -1.174 1.930 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.307 -0.678 2.729 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 7.399 -1.427 2.309 0.00 0.00 -0.255 N ATOM 25 H LIG 1 7.652 -1.133 3.243 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.355 -2.133 1.623 0.00 0.00 +0.219 C ATOM 27 O LIG 1 9.431 -2.411 2.144 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 7.979 -2.622 0.244 0.00 0.00 +0.098 C ATOM 29 C LIG 1 6.919 -1.732 -0.387 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 7 11 BRANCH 5 30 ATOM 30 C LIG 1 -4.039 1.182 1.083 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 -3.970 -0.259 1.397 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -4.500 -1.111 0.315 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -5.950 -1.526 0.482 0.00 0.00 +0.181 C ATOM 34 S LIG 1 -6.111 -2.564 1.917 0.00 0.00 -0.029 S ATOM 35 O LIG 1 -5.800 -3.926 1.527 0.00 0.00 -0.174 OA ATOM 36 O LIG 1 -7.377 -2.244 2.550 0.00 0.00 -0.174 OA ATOM 37 C LIG 1 -4.808 -1.992 2.984 0.00 0.00 +0.181 C ATOM 38 C LIG 1 -4.563 -0.517 2.722 0.00 0.00 +0.107 C ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 4