REMARK Name = BDB053515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.185 -0.337 0.825 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -0.084 -1.618 0.360 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -0.858 -2.252 0.188 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 1.179 -2.027 0.150 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 1.934 -0.974 0.510 0.00 0.00 +0.094 A ATOM 6 C LIG 1 1.109 0.108 0.937 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.397 -1.017 0.431 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.186 -0.123 1.168 0.00 0.00 +0.034 A ATOM 9 C LIG 1 5.577 -0.163 1.064 0.00 0.00 +0.049 A ATOM 10 C LIG 1 6.201 -1.091 0.233 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.429 -1.992 -0.496 0.00 0.00 +0.002 A ATOM 12 C LIG 1 4.036 -1.956 -0.395 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 6.380 0.750 1.798 0.00 0.00 -0.216 N ATOM 14 H LIG 1 6.306 0.740 2.814 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 6.558 2.318 1.199 0.00 0.00 +0.072 S ATOM 16 O LIG 1 5.303 2.767 0.633 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 7.206 3.074 2.251 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 7.737 2.098 -0.108 0.00 0.00 +0.108 A ATOM 19 C LIG 1 7.293 1.990 -1.430 0.00 0.00 +0.029 A ATOM 20 C LIG 1 8.225 1.829 -2.455 0.00 0.00 +0.002 A ATOM 21 C LIG 1 9.589 1.789 -2.160 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.028 1.912 -0.840 0.00 0.00 +0.002 A ATOM 23 C LIG 1 9.102 2.071 0.192 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 24 ATOM 24 N LIG 1 -1.369 0.273 1.077 0.00 0.00 -0.285 N ATOM 25 H LIG 1 -1.354 1.135 1.613 0.00 0.00 +0.155 HD BRANCH 24 31 ATOM 26 C LIG 1 -4.109 -3.693 0.828 0.00 0.00 +0.088 C ATOM 27 C LIG 1 -3.979 -2.208 0.951 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -5.108 -1.500 1.112 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 -5.005 -0.168 1.227 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -3.761 0.438 1.239 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -2.638 -0.359 1.105 0.00 0.00 +0.129 A ATOM 32 N LIG 1 -2.742 -1.688 0.927 0.00 0.00 -0.217 NA BRANCH 29 33 ATOM 33 N LIG 1 -6.162 0.613 1.387 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -6.351 1.671 0.368 0.00 0.00 +0.122 C ATOM 35 C LIG 1 -6.956 1.103 -0.940 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -8.237 0.402 -0.706 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -8.758 -0.153 -1.953 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -8.033 -0.673 0.295 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -7.411 -0.150 1.614 0.00 0.00 +0.122 C ENDBRANCH 29 33 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 7