REMARK Name = BDB025371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.328 -0.668 0.436 0.00 0.00 +0.255 C ATOM 2 N LIG 1 -0.799 -1.014 -0.336 0.00 0.00 -0.201 N ATOM 3 C LIG 1 -2.098 -0.567 -0.201 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -2.583 0.434 0.788 0.00 0.00 +0.165 C ATOM 5 N LIG 1 -3.984 0.828 0.402 0.00 0.00 -0.175 NA ATOM 6 C LIG 1 -4.843 -0.347 0.014 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -4.309 -1.003 -1.275 0.00 0.00 +0.057 C ATOM 8 C LIG 1 -2.852 -1.237 -1.140 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -1.940 -2.048 -1.823 0.00 0.00 +0.142 A ATOM 10 N LIG 1 -0.708 -1.929 -1.344 0.00 0.00 -0.149 NA ATOM 11 O LIG 1 0.171 0.065 1.407 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 4.098 1.607 -0.313 0.00 0.00 -0.047 A ATOM 13 C LIG 1 3.020 0.743 -0.536 0.00 0.00 +0.009 A ATOM 14 C LIG 1 2.821 -0.392 0.272 0.00 0.00 -0.014 A ATOM 15 C LIG 1 1.639 -1.307 -0.007 0.00 0.00 +0.113 C ATOM 16 C LIG 1 1.808 -2.665 0.686 0.00 0.00 +0.036 C ATOM 17 C LIG 1 2.295 -2.473 2.115 0.00 0.00 +0.102 C ATOM 18 N LIG 1 3.594 -1.819 2.114 0.00 0.00 -0.344 N ATOM 19 H LIG 1 3.975 -1.679 3.047 0.00 0.00 +0.146 HD ATOM 20 C LIG 1 3.699 -0.657 1.335 0.00 0.00 +0.031 A ATOM 21 C LIG 1 4.800 0.187 1.522 0.00 0.00 +0.023 A ATOM 22 C LIG 1 4.994 1.312 0.718 0.00 0.00 +0.005 A BRANCH 12 24 ATOM 23 C LIG 1 5.154 2.477 -2.415 0.00 0.00 +0.009 C ATOM 24 C LIG 1 4.311 2.811 -1.193 0.00 0.00 +0.032 C ENDBRANCH 12 24 ENDBRANCH 1 15 BRANCH 5 25 ATOM 25 S LIG 1 -4.687 1.893 1.530 0.00 0.00 +0.029 S ATOM 26 O LIG 1 -3.682 2.855 1.927 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 -5.393 1.095 2.508 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 -5.876 2.754 0.522 0.00 0.00 +0.215 C ENDBRANCH 5 25 BRANCH 9 29 ATOM 29 N LIG 1 -2.257 -2.859 -2.836 0.00 0.00 -0.341 N ATOM 30 H LIG 1 -3.207 -3.172 -2.983 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 -1.556 -3.537 -3.116 0.00 0.00 +0.144 HD ENDBRANCH 9 29 TORSDOF 4