REMARK Name = BDB043241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.943 -1.559 0.112 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.238 -2.287 -0.822 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.750 -2.697 -1.590 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.391 -0.838 0.949 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.192 -2.041 -1.060 0.00 0.00 +0.103 C BRANCH 5 6 ATOM 6 C LIG 1 1.872 -3.371 -1.467 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.164 -4.334 -0.290 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.885 -4.829 0.414 0.00 0.00 +0.003 C ATOM 9 C LIG 1 1.103 -6.166 1.117 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.460 -7.268 0.122 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.228 -6.751 -1.097 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.049 -5.510 -0.763 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.377 -0.932 -2.150 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 O LIG 1 0.570 0.211 -1.821 0.00 0.00 -0.389 OA ATOM 15 H LIG 1 0.023 0.437 -2.600 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.828 -0.440 -2.227 0.00 0.00 +0.123 C BRANCH 16 17 ATOM 17 S LIG 1 3.152 0.296 -3.873 0.00 0.00 -0.032 S ATOM 18 O LIG 1 2.883 -0.908 -4.992 0.00 0.00 -0.162 OA BRANCH 17 19 ATOM 19 C LIG 1 4.954 0.433 -3.690 0.00 0.00 +0.185 C BRANCH 19 20 ATOM 20 C LIG 1 5.349 1.359 -2.565 0.00 0.00 +0.224 C ATOM 21 N LIG 1 6.307 0.841 -1.719 0.00 0.00 -0.313 N ATOM 22 H LIG 1 6.787 -0.017 -1.960 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 4.853 2.471 -2.404 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 6.782 1.577 -0.557 0.00 0.00 +0.119 C BRANCH 24 25 ATOM 25 C LIG 1 7.836 2.643 -0.918 0.00 0.00 +0.103 C BRANCH 25 26 ATOM 26 N LIG 1 8.385 3.308 0.272 0.00 0.00 -0.297 NA ATOM 27 C LIG 1 9.310 2.463 1.057 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.767 2.960 1.063 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.899 4.309 1.523 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.809 5.152 1.121 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.013 4.599 -0.072 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 -2.475 -1.778 0.158 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 -4.261 -0.673 1.496 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -3.010 -0.661 0.939 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.346 0.079 1.163 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -5.008 -1.648 1.439 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -4.658 0.649 2.169 0.00 0.00 +0.166 C BRANCH 37 39 ATOM 38 C LIG 1 -6.414 1.310 0.592 0.00 0.00 +0.401 C ATOM 39 N LIG 1 -6.052 0.885 1.834 0.00 0.00 -0.269 N ATOM 40 H LIG 1 -6.767 0.337 2.292 0.00 0.00 +0.153 HD ATOM 41 O LIG 1 -5.636 1.671 -0.279 0.00 0.00 -0.226 OA BRANCH 38 42 ATOM 42 O LIG 1 -7.755 1.206 0.487 0.00 0.00 -0.445 OA BRANCH 42 44 ATOM 43 C LIG 1 -8.330 3.123 -0.934 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -8.459 1.612 -0.715 0.00 0.00 +0.107 C ATOM 45 C LIG 1 -9.930 1.272 -0.425 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -7.999 0.815 -1.941 0.00 0.00 +0.055 C ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 37 39 BRANCH 37 47 ATOM 47 C LIG 1 -4.416 0.529 3.677 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -4.609 1.839 4.405 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.836 2.144 5.008 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -6.019 3.362 5.664 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.976 4.285 5.728 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.751 3.992 5.132 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.568 2.777 4.469 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 37 47 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 54 ATOM 54 C LIG 1 -3.190 -1.921 -1.201 0.00 0.00 +0.086 C BRANCH 54 55 ATOM 55 C LIG 1 -2.968 -0.781 -2.136 0.00 0.00 +0.038 A ATOM 56 N LIG 1 -3.545 0.458 -1.978 0.00 0.00 -0.348 N ATOM 57 H LIG 1 -4.201 0.753 -1.259 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 -3.047 1.264 -2.966 0.00 0.00 +0.196 A ATOM 59 N LIG 1 -2.241 0.609 -3.768 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 -2.226 -0.674 -3.293 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 22