REMARK Name = BDB045636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.166 -1.238 -1.279 0.00 0.00 +0.164 A ATOM 2 S LIG 1 0.398 -1.972 -1.366 0.00 0.00 -0.052 S ATOM 3 C LIG 1 1.048 -0.760 -0.341 0.00 0.00 +0.041 A ATOM 4 C LIG 1 0.034 0.111 0.006 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -1.212 -0.164 -0.522 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.457 -0.764 0.063 0.00 0.00 -0.010 A ATOM 7 C LIG 1 3.485 -1.050 -0.845 0.00 0.00 +0.011 A ATOM 8 C LIG 1 4.828 -1.040 -0.444 0.00 0.00 +0.024 A ATOM 9 C LIG 1 5.171 -0.741 0.874 0.00 0.00 +0.036 A ATOM 10 C LIG 1 4.151 -0.450 1.786 0.00 0.00 +0.024 A ATOM 11 C LIG 1 2.809 -0.460 1.385 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 6.490 -0.711 1.353 0.00 0.00 -0.251 N ATOM 13 H LIG 1 6.640 -0.478 2.324 0.00 0.00 +0.158 HD ATOM 14 C LIG 1 7.650 -0.941 0.668 0.00 0.00 +0.405 C ATOM 15 O LIG 1 7.780 -1.222 -0.512 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 8.680 -0.804 1.544 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 9.994 -0.968 0.996 0.00 0.00 +0.269 C BRANCH 17 18 ATOM 18 C LIG 1 10.597 0.387 0.734 0.00 0.00 -0.010 A ATOM 19 C LIG 1 10.471 0.987 -0.526 0.00 0.00 +0.007 A ATOM 20 C LIG 1 11.011 2.251 -0.766 0.00 0.00 +0.000 A ATOM 21 C LIG 1 11.676 2.931 0.254 0.00 0.00 +0.000 A ATOM 22 C LIG 1 11.796 2.349 1.515 0.00 0.00 +0.000 A ATOM 23 C LIG 1 11.256 1.085 1.756 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 24 ATOM 24 N LIG 1 -2.181 -1.806 -1.957 0.00 0.00 -0.279 N ATOM 25 H LIG 1 -2.019 -2.672 -2.454 0.00 0.00 +0.155 HD BRANCH 24 31 ATOM 26 C LIG 1 -5.418 -0.060 -1.672 0.00 0.00 +0.127 A ATOM 27 N LIG 1 -6.178 -0.920 -2.368 0.00 0.00 -0.218 NA ATOM 28 C LIG 1 -5.584 -2.011 -2.873 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -6.431 -2.948 -3.675 0.00 0.00 +0.088 C ATOM 30 N LIG 1 -4.281 -2.306 -2.745 0.00 0.00 -0.217 NA ATOM 31 C LIG 1 -3.520 -1.441 -2.054 0.00 0.00 +0.130 A ATOM 32 C LIG 1 -4.062 -0.296 -1.507 0.00 0.00 +0.087 A BRANCH 26 36 ATOM 33 N LIG 1 -8.220 1.522 0.873 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 -6.849 2.061 1.031 0.00 0.00 +0.103 C ATOM 35 C LIG 1 -5.737 1.247 0.327 0.00 0.00 +0.122 C ATOM 36 N LIG 1 -5.998 1.100 -1.125 0.00 0.00 -0.313 N ATOM 37 C LIG 1 -7.399 1.361 -1.520 0.00 0.00 +0.122 C ATOM 38 C LIG 1 -8.377 0.846 -0.443 0.00 0.00 +0.103 C BRANCH 33 40 ATOM 39 C LIG 1 -10.058 0.233 1.957 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -8.588 0.639 1.988 0.00 0.00 +0.081 C ENDBRANCH 33 40 ENDBRANCH 26 36 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 9