REMARK Name = BDB047588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.179 0.614 -3.671 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.230 0.332 -2.477 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.723 -0.852 -1.936 0.00 0.00 -0.296 N ATOM 4 C LIG 1 0.034 -1.746 -2.876 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -0.766 -2.908 -2.278 0.00 0.00 +0.128 C ATOM 6 N LIG 1 -1.760 -2.397 -1.283 0.00 0.00 -0.175 NA ATOM 7 C LIG 1 -1.218 -2.409 0.101 0.00 0.00 +0.111 C ATOM 8 C LIG 1 -0.254 -1.247 0.316 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.988 -1.313 -0.570 0.00 0.00 +0.109 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 1.856 1.315 -1.574 0.00 0.00 +0.037 A ATOM 11 C LIG 1 3.241 1.496 -1.618 0.00 0.00 +0.017 A ATOM 12 C LIG 1 3.854 2.425 -0.764 0.00 0.00 -0.041 A ATOM 13 C LIG 1 3.048 3.194 0.090 0.00 0.00 +0.004 A ATOM 14 C LIG 1 1.661 3.021 0.114 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.060 2.080 -0.719 0.00 0.00 +0.013 A BRANCH 12 16 ATOM 16 C LIG 1 5.353 2.627 -0.797 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 6.134 1.331 -0.612 0.00 0.00 +0.074 A ATOM 18 C LIG 1 6.288 0.739 0.743 0.00 0.00 +0.011 A ATOM 19 C LIG 1 6.986 -0.464 0.834 0.00 0.00 +0.050 A ATOM 20 C LIG 1 7.172 -1.091 2.073 0.00 0.00 +0.014 A ATOM 21 C LIG 1 6.655 -0.507 3.228 0.00 0.00 +0.001 A ATOM 22 C LIG 1 5.958 0.697 3.145 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.534 -1.073 -0.388 0.00 0.00 +0.272 A ATOM 24 O LIG 1 8.147 -2.134 -0.354 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 7.316 -0.385 -1.556 0.00 0.00 -0.242 N ATOM 26 H LIG 1 7.685 -0.789 -2.411 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 5.774 1.321 1.907 0.00 0.00 +0.010 A ATOM 28 N LIG 1 6.631 0.782 -1.682 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 10 BRANCH 6 29 ATOM 29 S LIG 1 -3.323 -3.063 -1.466 0.00 0.00 +0.061 S ATOM 30 O LIG 1 -3.709 -2.952 -2.855 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 -3.320 -4.339 -0.781 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.336 -1.927 -0.554 0.00 0.00 +0.106 A ATOM 33 C LIG 1 -4.376 -0.589 -0.952 0.00 0.00 +0.029 A ATOM 34 C LIG 1 -5.162 0.317 -0.236 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -5.916 -0.097 0.877 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -5.861 -1.453 1.251 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -5.078 -2.368 0.542 0.00 0.00 +0.029 A BRANCH 35 38 ATOM 38 C LIG 1 -6.744 0.861 1.628 0.00 0.00 -0.018 A ATOM 39 C LIG 1 -8.108 0.614 1.860 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -8.895 1.523 2.572 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -8.331 2.696 3.067 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.982 2.961 2.848 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -6.196 2.052 2.135 0.00 0.00 +0.008 A ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 6 29 TORSDOF 6