REMARK Name = BDB029483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.026 0.385 0.443 0.00 0.00 -0.309 N ATOM 2 C LIG 1 -1.148 1.113 -0.033 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -2.321 0.117 0.098 0.00 0.00 +0.065 C ATOM 4 C LIG 1 -2.703 -0.486 -1.252 0.00 0.00 +0.227 C ATOM 5 O LIG 1 -2.029 -0.383 -2.272 0.00 0.00 -0.275 OA ATOM 6 N LIG 1 -3.884 -1.190 -1.278 0.00 0.00 -0.256 N ATOM 7 H LIG 1 -4.115 -1.575 -2.184 0.00 0.00 +0.157 HD ATOM 8 C LIG 1 -4.982 -0.910 -0.505 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -6.108 -1.244 -0.862 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.724 -0.199 0.800 0.00 0.00 +0.097 C ATOM 11 C LIG 1 -3.575 0.792 0.669 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -1.765 -0.983 1.021 0.00 0.00 +0.036 C ATOM 13 C LIG 1 -0.279 -1.014 0.684 0.00 0.00 +0.108 C ENDROOT BRANCH 1 16 ATOM 14 C LIG 1 3.516 0.512 -0.157 0.00 0.00 +0.157 A ATOM 15 N LIG 1 2.314 -0.094 0.210 0.00 0.00 -0.218 NA ATOM 16 C LIG 1 1.299 0.738 0.126 0.00 0.00 +0.162 A ATOM 17 S LIG 1 1.750 2.332 -0.376 0.00 0.00 -0.060 S ATOM 18 C LIG 1 3.381 1.841 -0.509 0.00 0.00 +0.083 A BRANCH 14 19 ATOM 19 C LIG 1 4.778 -0.235 -0.151 0.00 0.00 +0.358 C ATOM 20 O LIG 1 4.875 -1.415 0.169 0.00 0.00 -0.243 OA BRANCH 19 22 ATOM 21 C LIG 1 7.088 -0.165 -0.551 0.00 0.00 +0.280 C ATOM 22 O LIG 1 5.843 0.533 -0.544 0.00 0.00 -0.463 OA ENDBRANCH 19 22 ENDBRANCH 14 19 ENDBRANCH 1 16 TORSDOF 3