REMARK Name = BDB014221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.597 -0.008 -0.443 0.00 0.00 +0.052 A ATOM 2 N LIG 1 1.876 0.424 -0.712 0.00 0.00 -0.354 N ATOM 3 H LIG 1 2.130 1.154 -1.369 0.00 0.00 +0.166 HD ATOM 4 C LIG 1 2.794 -0.288 0.023 0.00 0.00 +0.079 A ATOM 5 C LIG 1 2.079 -1.216 0.771 0.00 0.00 +0.090 A ATOM 6 N LIG 1 2.663 -2.099 1.614 0.00 0.00 -0.253 NA ATOM 7 C LIG 1 4.008 -2.019 1.683 0.00 0.00 +0.112 A ATOM 8 C LIG 1 4.800 -1.129 0.976 0.00 0.00 +0.037 A ATOM 9 C LIG 1 4.187 -0.224 0.108 0.00 0.00 +0.086 A ATOM 10 C LIG 1 0.708 -1.045 0.470 0.00 0.00 +0.054 A ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 5.014 0.729 -0.654 0.00 0.00 +0.339 C ATOM 12 O LIG 1 6.227 0.808 -0.606 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 4.292 1.546 -1.445 0.00 0.00 -0.477 OA ATOM 14 H LIG 1 4.979 2.100 -1.876 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 9 11 BRANCH 1 15 ATOM 15 C LIG 1 -0.582 0.608 -1.130 0.00 0.00 +0.191 C BRANCH 15 19 ATOM 16 C LIG 1 -5.563 -0.300 -0.790 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -4.280 0.156 -0.158 0.00 0.00 -0.050 A ATOM 18 C LIG 1 -3.086 0.148 -0.895 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -1.876 0.592 -0.333 0.00 0.00 -0.013 A ATOM 20 C LIG 1 -1.903 1.095 0.980 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -3.088 1.119 1.715 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.272 0.653 1.148 0.00 0.00 +0.003 A ENDBRANCH 15 19 BRANCH 15 23 ATOM 23 O LIG 1 -0.695 -0.114 -2.351 0.00 0.00 -0.381 OA ATOM 24 H LIG 1 -0.818 -1.045 -2.096 0.00 0.00 +0.211 HD ENDBRANCH 15 23 ENDBRANCH 1 15 TORSDOF 5