REMARK Name = BDB054960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.069 -0.342 -1.682 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -1.182 -0.904 -1.417 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -1.158 -2.211 -1.010 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -2.255 -2.858 -0.767 0.00 0.00 -0.250 NA ATOM 5 C LIG 1 -3.296 -1.848 -1.215 0.00 0.00 +0.165 C ATOM 6 S LIG 1 0.476 -2.793 -0.857 0.00 0.00 -0.045 S ATOM 7 C LIG 1 -2.555 -0.450 -1.365 0.00 0.00 +0.148 C ATOM 8 C LIG 1 1.059 -1.231 -1.420 0.00 0.00 +0.097 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.510 -1.036 -1.637 0.00 0.00 +0.255 C ATOM 10 N LIG 1 3.313 -0.875 -0.514 0.00 0.00 -0.295 N ATOM 11 C LIG 1 2.802 -0.506 0.812 0.00 0.00 +0.123 C ATOM 12 C LIG 1 3.765 -0.893 1.954 0.00 0.00 +0.103 C ATOM 13 N LIG 1 5.171 -0.474 1.758 0.00 0.00 -0.297 NA ATOM 14 C LIG 1 5.620 -0.973 0.439 0.00 0.00 +0.103 C ATOM 15 C LIG 1 4.728 -0.563 -0.746 0.00 0.00 +0.123 C ATOM 16 O LIG 1 2.941 -1.010 -2.789 0.00 0.00 -0.269 OA BRANCH 13 17 ATOM 17 C LIG 1 5.318 0.988 1.917 0.00 0.00 +0.112 C BRANCH 17 18 ATOM 18 C LIG 1 6.767 1.496 1.825 0.00 0.00 +0.171 C BRANCH 18 19 ATOM 19 O LIG 1 7.135 1.730 0.468 0.00 0.00 -0.394 OA ATOM 20 H LIG 1 8.073 1.985 0.473 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 5 21 ATOM 21 C LIG 1 -4.568 -1.862 -0.391 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -4.614 -2.448 0.883 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -5.790 -2.425 1.637 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -6.931 -1.818 1.121 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -8.379 -1.786 2.050 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -6.909 -1.239 -0.145 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -5.733 -1.263 -0.899 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 7 28 ATOM 28 C LIG 1 -2.790 0.530 -0.226 0.00 0.00 -0.022 A ATOM 29 C LIG 1 -3.550 1.691 -0.461 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.803 2.600 0.570 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.304 2.357 1.846 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -3.614 3.478 3.113 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -2.557 1.212 2.103 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.303 0.302 1.074 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 36 ATOM 35 C LIG 1 -0.603 1.394 -3.429 0.00 0.00 +0.014 C ATOM 36 C LIG 1 0.301 1.044 -2.247 0.00 0.00 +0.031 C ATOM 37 C LIG 1 0.256 2.134 -1.176 0.00 0.00 +0.014 C ENDBRANCH 1 36 TORSDOF 7