REMARK Name = BDB002005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.275 -1.791 0.656 0.00 0.00 +0.078 C ATOM 2 C LIG 1 0.547 -1.608 -0.624 0.00 0.00 +0.032 C ATOM 3 C LIG 1 2.044 -1.604 -0.328 0.00 0.00 +0.107 C ATOM 4 N LIG 1 2.385 -0.568 0.648 0.00 0.00 -0.314 N ATOM 5 C LIG 1 1.319 0.034 1.447 0.00 0.00 +0.107 C ATOM 6 C LIG 1 0.309 -1.034 1.859 0.00 0.00 +0.032 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.476 0.261 0.379 0.00 0.00 +0.140 A ATOM 8 N LIG 1 3.408 1.569 0.725 0.00 0.00 -0.237 NA ATOM 9 C LIG 1 4.490 2.338 0.456 0.00 0.00 +0.132 A ATOM 10 C LIG 1 5.632 1.839 -0.140 0.00 0.00 +0.130 A ATOM 11 N LIG 1 5.747 0.544 -0.488 0.00 0.00 -0.258 NA ATOM 12 C LIG 1 4.656 -0.219 -0.207 0.00 0.00 +0.154 A ENDBRANCH 4 7 BRANCH 1 15 ATOM 13 N LIG 1 -1.978 -0.124 0.133 0.00 0.00 -0.263 N ATOM 14 H LIG 1 -1.209 0.526 0.057 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -1.747 -1.448 0.421 0.00 0.00 +0.222 C ATOM 16 O LIG 1 -2.591 -2.335 0.496 0.00 0.00 -0.275 OA BRANCH 13 20 ATOM 17 C LIG 1 -6.914 1.214 -0.608 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -5.441 1.128 -0.456 0.00 0.00 +0.101 A ATOM 19 S LIG 1 -4.681 -0.359 -0.059 0.00 0.00 -0.036 S ATOM 20 C LIG 1 -3.193 0.468 -0.110 0.00 0.00 +0.188 A ATOM 21 N LIG 1 -3.295 1.747 -0.398 0.00 0.00 -0.126 NA ATOM 22 N LIG 1 -4.604 2.134 -0.602 0.00 0.00 -0.145 NA ENDBRANCH 13 20 ENDBRANCH 1 15 TORSDOF 3