REMARK Name = BDB057030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.797 -2.118 1.735 0.00 0.00 +0.091 A ATOM 2 S LIG 1 0.007 -2.770 3.106 0.00 0.00 +0.027 S ATOM 3 N LIG 1 1.107 -3.677 2.270 0.00 0.00 -0.213 NA ATOM 4 C LIG 1 0.937 -3.478 0.960 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -0.165 -2.620 0.615 0.00 0.00 +0.056 A ENDROOT BRANCH 1 6 ATOM 6 N LIG 1 -1.850 -1.274 1.859 0.00 0.00 -0.290 N ATOM 7 H LIG 1 -2.133 -1.021 2.804 0.00 0.00 +0.154 HD BRANCH 6 11 ATOM 8 C LIG 1 -2.980 -0.484 -2.748 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -3.282 -0.205 -1.303 0.00 0.00 +0.057 A ATOM 10 N LIG 1 -2.461 -0.853 -0.393 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -2.633 -0.665 0.896 0.00 0.00 +0.167 A ATOM 12 C LIG 1 -3.700 0.224 1.332 0.00 0.00 +0.179 A ATOM 13 N LIG 1 -4.501 0.846 0.408 0.00 0.00 -0.295 N ATOM 14 C LIG 1 -5.401 1.605 1.123 0.00 0.00 +0.076 A ATOM 15 C LIG 1 -5.069 1.387 2.450 0.00 0.00 +0.140 A ATOM 16 N LIG 1 -4.008 0.524 2.576 0.00 0.00 -0.232 NA ATOM 17 C LIG 1 -4.280 0.624 -0.937 0.00 0.00 +0.116 A BRANCH 14 18 ATOM 18 C LIG 1 -6.548 2.518 0.620 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -7.383 3.245 1.436 0.00 0.00 +0.115 A ATOM 20 N LIG 1 -8.243 3.906 0.608 0.00 0.00 -0.284 N ATOM 21 H LIG 1 -8.997 4.538 0.858 0.00 0.00 +0.188 HD ATOM 22 N LIG 1 -8.025 3.658 -0.693 0.00 0.00 -0.182 NA ATOM 23 C LIG 1 -6.992 2.811 -0.683 0.00 0.00 +0.144 A ENDBRANCH 14 18 ENDBRANCH 6 11 ENDBRANCH 1 6 BRANCH 4 24 ATOM 24 C LIG 1 1.840 -4.209 0.011 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 C LIG 1 2.369 -3.195 -0.976 0.00 0.00 +0.047 A ATOM 26 N LIG 1 3.365 -2.375 -0.558 0.00 0.00 -0.255 NA ATOM 27 C LIG 1 3.828 -1.431 -1.418 0.00 0.00 +0.056 A ATOM 28 C LIG 1 3.335 -1.295 -2.712 0.00 0.00 +0.024 A ATOM 29 C LIG 1 2.330 -2.156 -3.139 0.00 0.00 +0.004 A ATOM 30 C LIG 1 1.839 -3.118 -2.263 0.00 0.00 +0.024 A BRANCH 27 31 ATOM 31 C LIG 1 4.897 -0.484 -0.898 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 N LIG 1 4.460 0.927 -0.799 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 5.585 1.814 -0.468 0.00 0.00 +0.085 C ATOM 34 C LIG 1 6.081 1.695 0.976 0.00 0.00 +0.015 C ATOM 35 C LIG 1 4.940 1.871 1.972 0.00 0.00 +0.002 C ATOM 36 C LIG 1 3.766 0.959 1.629 0.00 0.00 +0.015 C ATOM 37 C LIG 1 3.357 1.114 0.162 0.00 0.00 +0.085 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 7