REMARK Name = BDB033141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.567 -1.732 -1.739 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.595 -0.883 -2.261 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.775 -0.245 -3.441 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.904 -0.515 -4.114 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.871 -1.355 -3.729 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.671 -1.954 -2.538 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.375 -0.679 -1.568 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.304 -1.647 -1.684 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.668 -0.494 -1.329 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.924 -0.341 0.181 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.193 0.479 0.409 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.383 -0.206 -0.117 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 3.121 -0.992 -1.333 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.958 -0.443 -2.156 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.463 0.393 -1.902 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.534 0.704 -0.285 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.968 1.496 0.983 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.243 0.588 2.061 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.596 0.532 2.507 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.591 0.458 1.345 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.451 1.689 0.440 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.141 2.438 0.680 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.966 0.360 1.869 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 9.339 1.161 2.382 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.139 -0.402 0.945 0.00 0.00 +0.027 S ATOM 26 O LIG 1 9.807 -0.225 -0.450 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 11.405 0.038 1.488 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 9.902 -2.107 1.395 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.465 -2.430 -0.566 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.489 -0.913 1.095 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -3.433 -1.705 0.608 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -2.307 -1.925 1.416 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -2.215 -1.344 2.679 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -3.277 -0.590 3.159 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -3.214 -0.072 4.392 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.420 -0.395 2.394 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -6.333 0.453 0.072 0.00 0.00 -0.292 N ATOM 38 C LIG 1 -5.777 -0.798 0.392 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -6.343 -1.869 0.171 0.00 0.00 -0.270 OA BRANCH 37 41 ATOM 40 C LIG 1 -4.238 1.784 -0.542 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.647 1.775 0.044 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -5.719 2.525 1.372 0.00 0.00 +0.028 C ENDBRANCH 37 41 BRANCH 37 43 ATOM 43 C LIG 1 -7.748 0.475 -0.376 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -8.713 -0.146 0.639 0.00 0.00 +0.028 C ATOM 45 C LIG 1 -7.927 -0.120 -1.773 0.00 0.00 +0.028 C ENDBRANCH 37 43 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10