REMARK Name = BDB019524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.335 3.531 0.789 0.00 0.00 -0.206 N ATOM 2 C LIG 1 0.232 2.104 0.903 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.371 1.554 1.485 0.00 0.00 -0.011 A ATOM 4 C LIG 1 1.437 0.184 1.699 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.329 -0.610 1.352 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.832 -0.056 0.767 0.00 0.00 -0.014 A ATOM 7 C LIG 1 2.378 2.624 1.760 0.00 0.00 +0.058 C ATOM 8 C LIG 1 -0.862 1.331 0.545 0.00 0.00 +0.033 A ATOM 9 C LIG 1 1.553 3.909 1.585 0.00 0.00 +0.136 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.980 -0.903 0.402 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.476 -1.893 1.245 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -3.527 -2.705 0.965 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 -4.169 -2.553 -0.212 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -3.729 -1.596 -1.126 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -2.642 -0.771 -0.819 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 -5.236 -3.391 -0.514 0.00 0.00 -0.313 N ATOM 17 C LIG 1 -6.426 -2.817 -1.166 0.00 0.00 +0.122 C ATOM 18 C LIG 1 -7.724 -3.192 -0.412 0.00 0.00 +0.103 C ATOM 19 N LIG 1 -7.939 -4.649 -0.269 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 -8.900 -4.921 0.796 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -6.659 -5.361 -0.045 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -5.492 -4.476 0.447 0.00 0.00 +0.122 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 2.603 -0.493 2.314 0.00 0.00 +0.245 C ATOM 24 N LIG 1 3.840 -0.082 1.882 0.00 0.00 -0.307 N ATOM 25 H LIG 1 3.916 0.528 1.077 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 2.421 -1.385 3.133 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 5.064 -0.719 2.317 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 5.584 -1.592 1.213 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.261 -0.847 0.100 0.00 0.00 +0.254 A ATOM 30 O LIG 1 6.322 0.380 0.084 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 6.799 -1.602 -0.910 0.00 0.00 -0.326 N ATOM 32 H LIG 1 7.246 -1.079 -1.653 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 6.742 -2.972 -0.970 0.00 0.00 +0.016 A ATOM 34 C LIG 1 7.375 -3.631 -2.156 0.00 0.00 +0.063 C ATOM 35 C LIG 1 6.129 -3.641 0.017 0.00 0.00 +0.024 A ATOM 36 C LIG 1 5.532 -2.941 1.147 0.00 0.00 -0.039 A ATOM 37 C LIG 1 4.878 -3.840 2.161 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 38 ATOM 38 S LIG 1 0.332 4.108 -0.832 0.00 0.00 +0.051 S ATOM 39 O LIG 1 -0.890 3.664 -1.473 0.00 0.00 -0.154 OA ATOM 40 O LIG 1 1.620 3.757 -1.397 0.00 0.00 -0.154 OA BRANCH 38 41 ATOM 41 C LIG 1 0.242 5.931 -0.752 0.00 0.00 +0.110 C ATOM 42 C LIG 1 -1.150 6.516 -0.870 0.00 0.00 +0.034 C ATOM 43 C LIG 1 -0.470 6.479 0.469 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 44 C LIG 1 1.423 6.624 -1.353 0.00 0.00 +0.058 C BRANCH 44 46 ATOM 45 C LIG 1 1.302 7.772 -3.592 0.00 0.00 +0.004 C ATOM 46 C LIG 1 1.442 6.661 -2.858 0.00 0.00 -0.032 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 9