REMARK Name = BDB052126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.178 -0.972 0.753 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.053 -1.479 1.362 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.356 -1.020 2.693 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.475 -1.988 3.111 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.226 -3.222 2.255 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.723 -2.635 0.946 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.912 -0.160 1.329 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.868 0.398 2.623 0.00 0.00 +0.100 A ATOM 9 S LIG 1 0.137 1.632 3.562 0.00 0.00 -0.070 S ATOM 10 C LIG 1 1.233 2.788 2.907 0.00 0.00 +0.040 A ATOM 11 C LIG 1 2.110 2.152 2.023 0.00 0.00 +0.086 A ATOM 12 C LIG 1 3.124 2.921 1.384 0.00 0.00 +0.009 A ATOM 13 C LIG 1 3.182 4.304 1.658 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.288 4.913 2.534 0.00 0.00 +0.002 A ATOM 15 C LIG 1 1.303 4.165 3.175 0.00 0.00 +0.017 A ATOM 16 N LIG 1 1.882 0.786 1.877 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 4.087 2.278 0.472 0.00 0.00 -0.016 A ATOM 18 C LIG 1 3.665 1.434 -0.568 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.582 0.838 -1.438 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.945 1.077 -1.285 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.389 1.909 -0.262 0.00 0.00 +0.001 A ATOM 22 C LIG 1 5.469 2.503 0.607 0.00 0.00 +0.008 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.468 -1.379 -0.712 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -0.528 -0.642 -1.694 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -0.592 0.897 -1.580 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.140 1.628 -2.847 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.860 0.817 -3.657 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.277 -0.524 -4.103 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.774 -1.087 -3.143 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -3.836 -2.068 -0.778 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.882 -1.089 -0.972 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -3.156 -0.149 -0.714 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -3.535 -3.254 -0.632 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -5.314 -1.590 -0.865 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -5.596 -0.288 -0.117 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -6.274 -2.922 0.979 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -6.230 -2.689 -0.461 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -5.865 -3.542 -0.897 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7