REMARK Name = BDB019521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.156 1.003 0.169 0.00 0.00 +0.042 A ATOM 2 C LIG 1 1.968 2.332 -0.190 0.00 0.00 -0.011 A ATOM 3 C LIG 1 3.003 3.366 -0.501 0.00 0.00 +0.058 C ATOM 4 C LIG 1 2.173 4.653 -0.575 0.00 0.00 +0.136 C ATOM 5 N LIG 1 0.746 4.223 -0.776 0.00 0.00 -0.207 N ATOM 6 C LIG 1 0.685 2.849 -0.360 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -0.431 2.031 -0.252 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -0.275 0.678 0.101 0.00 0.00 -0.014 A ATOM 9 C LIG 1 1.028 0.181 0.318 0.00 0.00 +0.022 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.440 -0.210 0.219 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.364 -0.362 -0.810 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -3.443 -1.183 -0.771 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 -3.673 -1.900 0.349 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -2.794 -1.811 1.428 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -1.682 -0.966 1.365 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 -4.765 -2.760 0.388 0.00 0.00 -0.313 N ATOM 17 C LIG 1 -5.556 -2.841 1.628 0.00 0.00 +0.122 C ATOM 18 C LIG 1 -7.077 -2.774 1.349 0.00 0.00 +0.103 C ATOM 19 N LIG 1 -7.559 -3.799 0.401 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 -8.897 -3.468 -0.081 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -6.605 -3.992 -0.717 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -5.521 -2.898 -0.866 0.00 0.00 +0.122 C ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 25 ATOM 23 N LIG 1 3.670 -0.483 1.348 0.00 0.00 -0.307 N ATOM 24 H LIG 1 2.926 -0.591 2.022 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 3.526 0.454 0.345 0.00 0.00 +0.245 C ATOM 26 O LIG 1 4.444 0.852 -0.359 0.00 0.00 -0.270 OA BRANCH 23 27 ATOM 27 C LIG 1 4.979 -0.995 1.715 0.00 0.00 +0.145 C BRANCH 27 34 ATOM 28 C LIG 1 7.407 -4.554 -2.201 0.00 0.00 +0.063 C ATOM 29 C LIG 1 6.700 -3.717 -1.180 0.00 0.00 +0.016 A ATOM 30 N LIG 1 7.425 -2.723 -0.576 0.00 0.00 -0.326 N ATOM 31 H LIG 1 8.400 -2.585 -0.812 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 6.931 -1.867 0.376 0.00 0.00 +0.254 A ATOM 33 O LIG 1 7.662 -1.043 0.920 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 5.479 -2.021 0.734 0.00 0.00 +0.037 A ATOM 35 C LIG 1 4.787 -3.038 0.168 0.00 0.00 -0.039 A ATOM 36 C LIG 1 3.365 -3.400 0.489 0.00 0.00 +0.044 C ATOM 37 C LIG 1 5.419 -3.893 -0.828 0.00 0.00 +0.024 A ENDBRANCH 27 34 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 5 38 ATOM 38 S LIG 1 -0.446 5.286 -0.189 0.00 0.00 +0.048 S ATOM 39 O LIG 1 -1.755 4.778 -0.546 0.00 0.00 -0.155 OA ATOM 40 O LIG 1 -0.124 5.580 1.194 0.00 0.00 -0.155 OA BRANCH 38 41 ATOM 41 C LIG 1 -0.150 6.774 -1.172 0.00 0.00 +0.145 C ATOM 42 C LIG 1 -1.109 7.880 -0.737 0.00 0.00 +0.033 C ATOM 43 C LIG 1 -0.291 6.496 -2.665 0.00 0.00 +0.033 C ENDBRANCH 38 41 ENDBRANCH 5 38 TORSDOF 7