REMARK Name = BDB027141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.967 0.967 -0.091 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.679 0.573 1.225 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.358 0.221 1.531 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.327 0.254 0.592 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.879 -0.170 1.252 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -0.528 -0.430 2.567 0.00 0.00 +0.095 A ATOM 7 C LIG 1 0.638 0.670 -0.721 0.00 0.00 +0.011 A ATOM 8 N LIG 1 0.813 -0.198 2.720 0.00 0.00 -0.360 N ATOM 9 H LIG 1 1.332 -0.314 3.580 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 1.953 1.028 -1.050 0.00 0.00 +0.014 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 4.784 1.146 -1.716 0.00 0.00 -0.311 N ATOM 12 H LIG 1 4.191 0.620 -2.345 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.374 1.337 -0.411 0.00 0.00 +0.244 C ATOM 14 O LIG 1 5.122 1.753 0.468 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 6.156 1.383 -2.106 0.00 0.00 +0.106 C BRANCH 15 16 ATOM 16 C LIG 1 7.036 0.165 -1.828 0.00 0.00 +0.041 C BRANCH 16 17 ATOM 17 C LIG 1 8.508 0.464 -2.078 0.00 0.00 +0.167 C BRANCH 17 19 ATOM 18 C LIG 1 8.681 1.982 0.315 0.00 0.00 +0.194 C ATOM 19 S LIG 1 9.476 0.677 -0.591 0.00 0.00 -0.034 S ATOM 20 O LIG 1 10.776 1.172 -1.004 0.00 0.00 -0.175 OA ATOM 21 O LIG 1 9.373 -0.541 0.189 0.00 0.00 -0.175 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 5 22 ATOM 22 C LIG 1 -2.220 -0.295 0.654 0.00 0.00 +0.186 C ATOM 23 O LIG 1 -2.398 0.006 -0.530 0.00 0.00 -0.290 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.401 -0.772 1.549 0.00 0.00 +0.156 C BRANCH 24 25 ATOM 25 C LIG 1 -3.296 -2.210 2.044 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -2.638 -3.212 1.311 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -2.567 -4.519 1.798 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.162 -4.846 3.014 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.836 -3.869 3.743 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.906 -2.562 3.260 0.00 0.00 +0.005 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 N LIG 1 -4.726 -0.458 0.938 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -4.643 0.472 0.517 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -5.137 -1.389 -0.124 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -6.390 -0.886 -0.865 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -6.205 0.425 -1.598 0.00 0.00 -0.046 A ATOM 36 C LIG 1 -5.268 0.543 -2.634 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.096 1.758 -3.301 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -5.864 2.869 -2.945 0.00 0.00 +0.052 A ATOM 39 C LIG 1 -6.806 2.759 -1.917 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -6.975 1.543 -1.249 0.00 0.00 +0.005 A BRANCH 38 41 ATOM 41 C LIG 1 -5.687 4.116 -3.628 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -5.544 5.126 -4.182 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 13