REMARK Name = BDB020408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.435 2.148 -1.134 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.784 1.518 0.046 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.963 2.047 0.798 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.821 0.964 1.510 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.101 -0.310 1.697 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -0.680 -0.122 1.967 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.021 0.445 0.701 0.00 0.00 +0.127 C ATOM 8 O LIG 1 -1.072 3.155 -1.488 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.580 -1.453 1.113 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -1.670 -2.460 1.007 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -2.273 -3.404 0.126 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -3.754 -3.069 0.234 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -4.503 -3.240 -1.076 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -3.771 -1.653 0.645 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -1.923 -4.817 0.526 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -1.930 -5.217 1.872 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.624 -6.532 2.226 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.311 -7.464 1.239 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.300 -7.082 -0.100 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.606 -5.767 -0.456 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -1.490 3.152 1.771 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -0.931 4.244 1.140 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -1.015 4.297 0.124 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.601 3.077 2.992 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -0.545 5.441 1.848 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -1.699 6.391 1.842 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -1.806 7.622 0.660 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -3.273 8.206 1.310 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -3.701 7.484 2.408 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -2.774 6.431 2.709 0.00 0.00 +0.017 A BRANCH 29 31 ATOM 31 C LIG 1 -4.953 7.761 3.179 0.00 0.00 +0.113 C BRANCH 31 32 ATOM 32 N LIG 1 -6.020 6.930 2.640 0.00 0.00 -0.326 NA ATOM 33 H LIG 1 -5.740 5.952 2.711 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 -6.109 7.117 1.642 0.00 0.00 +0.119 HD ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 35 ATOM 35 C LIG 1 0.681 1.640 -2.095 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 N LIG 1 0.115 1.100 -3.351 0.00 0.00 -0.303 NA ATOM 37 H LIG 1 -0.490 1.832 -3.736 0.00 0.00 +0.123 HD BRANCH 36 39 ATOM 38 C LIG 1 0.170 -1.408 -3.009 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -0.624 -0.163 -3.398 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -1.982 -0.134 -2.699 0.00 0.00 +0.023 C ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 1.948 0.960 -1.561 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 3.097 0.957 -2.583 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 4.401 0.371 -2.029 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 4.295 -1.120 -1.677 0.00 0.00 +0.084 C BRANCH 44 45 ATOM 45 N LIG 1 5.593 -1.734 -1.359 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 6.266 -1.082 -0.224 0.00 0.00 +0.084 C ATOM 47 C LIG 1 7.337 -1.969 0.408 0.00 0.00 +0.015 C ATOM 48 C LIG 1 6.729 -3.249 0.979 0.00 0.00 +0.002 C ATOM 49 C LIG 1 5.462 -3.670 0.236 0.00 0.00 +0.015 C ATOM 50 C LIG 1 5.483 -3.196 -1.215 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 1 35 TORSDOF 15