REMARK Name = BDB030370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.643 0.339 -0.593 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -1.639 1.125 0.047 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.733 1.040 1.449 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -2.606 1.806 2.121 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.906 0.199 2.192 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -1.040 0.160 3.526 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.056 -0.595 1.575 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.161 -0.529 0.174 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 0.555 -0.281 -2.680 0.00 0.00 -0.325 N ATOM 10 H LIG 1 1.308 -0.794 -2.229 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 0.686 -0.122 -3.672 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -0.444 0.435 -2.080 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.151 1.163 -2.771 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -2.506 1.957 -0.704 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -2.184 2.088 -1.675 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.893 2.212 -0.610 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -4.443 3.239 -1.399 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -3.649 3.923 -2.238 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.793 3.579 -1.345 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.628 2.887 -0.475 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.645 3.369 -0.373 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.115 1.868 0.327 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.755 1.538 0.261 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.924 -1.516 2.409 0.00 0.00 +0.073 C BRANCH 24 25 ATOM 25 C LIG 1 2.375 -1.527 1.980 0.00 0.00 -0.038 A ATOM 26 C LIG 1 2.846 -2.514 1.110 0.00 0.00 +0.049 A ATOM 27 C LIG 1 4.124 -2.377 0.592 0.00 0.00 +0.139 A ATOM 28 N LIG 1 4.956 -1.360 0.885 0.00 0.00 -0.239 NA ATOM 29 C LIG 1 4.505 -0.454 1.780 0.00 0.00 +0.113 A ATOM 30 C LIG 1 3.236 -0.486 2.337 0.00 0.00 +0.024 A BRANCH 27 31 ATOM 31 N LIG 1 4.553 -3.194 -0.482 0.00 0.00 -0.190 N ATOM 32 H LIG 1 4.142 -4.125 -0.462 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 4.258 -2.521 -1.988 0.00 0.00 +0.108 S ATOM 34 O LIG 1 2.974 -1.857 -1.980 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 4.594 -3.527 -2.961 0.00 0.00 -0.138 OA BRANCH 33 36 ATOM 36 N LIG 1 5.460 -1.376 -2.008 0.00 0.00 -0.191 NA ATOM 37 H LIG 1 5.396 -0.792 -1.169 0.00 0.00 +0.146 HD ATOM 38 H LIG 1 6.373 -1.821 -2.095 0.00 0.00 +0.146 HD ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8