REMARK Name = BDB063972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.227 0.200 -0.783 0.00 0.00 +0.188 C ATOM 2 N LIG 1 -0.163 1.401 -1.268 0.00 0.00 -0.253 N ATOM 3 H LIG 1 -1.094 1.712 -1.465 0.00 0.00 +0.158 HD ATOM 4 C LIG 1 0.939 2.142 -1.546 0.00 0.00 +0.269 C ATOM 5 O LIG 1 0.998 3.263 -2.010 0.00 0.00 -0.268 OA ATOM 6 C LIG 1 2.045 1.233 -1.142 0.00 0.00 +0.130 C ATOM 7 C LIG 1 3.330 1.588 -1.260 0.00 0.00 +0.041 C ATOM 8 N LIG 1 1.513 0.047 -0.683 0.00 0.00 -0.213 NA ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 4.507 0.775 -0.911 0.00 0.00 -0.022 A ATOM 10 C LIG 1 4.507 -0.121 0.170 0.00 0.00 +0.025 A ATOM 11 C LIG 1 5.682 -0.837 0.462 0.00 0.00 +0.039 A ATOM 12 C LIG 1 6.852 -0.674 -0.282 0.00 0.00 +0.078 A ATOM 13 N LIG 1 7.930 -1.445 0.124 0.00 0.00 -0.247 NA ATOM 14 C LIG 1 7.577 -2.178 1.155 0.00 0.00 +0.157 A ATOM 15 C LIG 1 6.847 0.239 -1.353 0.00 0.00 +0.029 A ATOM 16 S LIG 1 5.966 -1.997 1.706 0.00 0.00 -0.075 S ATOM 17 C LIG 1 5.680 0.956 -1.652 0.00 0.00 +0.010 A ENDBRANCH 7 9 BRANCH 1 18 ATOM 18 N LIG 1 -0.661 -0.764 -0.428 0.00 0.00 -0.311 N ATOM 19 H LIG 1 -0.181 -1.512 0.078 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 -1.994 -0.502 0.127 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 C LIG 1 -2.337 -1.617 1.146 0.00 0.00 +0.182 C BRANCH 21 23 ATOM 22 C LIG 1 -1.176 -0.852 3.085 0.00 0.00 +0.194 C ATOM 23 O LIG 1 -1.267 -1.847 2.074 0.00 0.00 -0.381 OA ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 -3.035 -0.455 -1.008 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 -4.399 -0.002 -0.548 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -4.626 1.337 -0.199 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -5.884 1.750 0.241 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.927 0.831 0.335 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.715 -0.501 -0.014 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.457 -0.916 -0.455 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 7