REMARK Name = BDB061303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.609 -1.240 -1.801 0.00 0.00 +0.239 C ATOM 2 N LIG 1 -2.457 -0.401 -1.107 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.847 0.370 -1.640 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.373 -2.396 -1.457 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -3.262 -0.917 0.001 0.00 0.00 +0.164 C BRANCH 5 6 ATOM 6 C LIG 1 -4.477 -1.627 -0.659 0.00 0.00 +0.237 C ATOM 7 N LIG 1 -4.843 -2.880 -0.203 0.00 0.00 -0.286 N ATOM 8 C LIG 1 -5.834 -3.667 -0.960 0.00 0.00 +0.164 C ATOM 9 C LIG 1 -5.531 -5.130 -0.607 0.00 0.00 +0.065 C ATOM 10 C LIG 1 -4.814 -5.052 0.737 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -4.025 -3.749 0.640 0.00 0.00 +0.140 C ATOM 12 O LIG 1 -5.104 -1.082 -1.572 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 13 C LIG 1 -7.288 -3.323 -0.580 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -7.419 -2.770 0.683 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -6.595 -2.264 0.984 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -8.245 -3.666 -1.268 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.694 -2.237 1.146 0.00 0.00 +0.100 C ATOM 18 C LIG 1 -8.876 -2.580 2.626 0.00 0.00 +0.033 C BRANCH 17 19 ATOM 19 C LIG 1 -8.753 -0.749 0.829 0.00 0.00 -0.027 A ATOM 20 C LIG 1 -9.165 -0.348 -0.453 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -9.191 1.003 -0.813 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -8.793 1.989 0.095 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -8.378 1.595 1.374 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -8.350 0.242 1.734 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -8.812 3.406 -0.271 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -9.469 4.481 0.317 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -10.387 4.437 1.486 0.00 0.00 +0.067 C ATOM 28 N LIG 1 -9.244 5.712 -0.289 0.00 0.00 -0.252 NA ATOM 29 C LIG 1 -8.438 5.558 -1.314 0.00 0.00 +0.156 A ATOM 30 S LIG 1 -7.898 3.965 -1.621 0.00 0.00 -0.075 S ENDBRANCH 22 25 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 10 31 ATOM 31 O LIG 1 -5.740 -5.013 1.821 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -6.460 -4.388 1.612 0.00 0.00 +0.210 HD ENDBRANCH 10 31 ENDBRANCH 5 6 BRANCH 5 33 ATOM 33 C LIG 1 -3.657 0.208 1.009 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -4.570 1.282 0.385 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.380 -0.394 2.227 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -2.380 0.905 1.527 0.00 0.00 +0.013 C ENDBRANCH 5 33 ENDBRANCH 2 5 BRANCH 1 37 ATOM 37 C LIG 1 -0.968 -0.594 -3.032 0.00 0.00 +0.255 C BRANCH 37 38 ATOM 38 O LIG 1 -0.155 0.535 -2.739 0.00 0.00 -0.367 OA BRANCH 38 42 ATOM 39 N LIG 1 3.853 0.611 -1.538 0.00 0.00 -0.330 N ATOM 40 C LIG 1 2.885 1.315 -0.677 0.00 0.00 +0.107 C ATOM 41 C LIG 1 1.583 1.540 -1.441 0.00 0.00 +0.050 C ATOM 42 C LIG 1 1.029 0.224 -1.988 0.00 0.00 +0.122 C ATOM 43 C LIG 1 2.087 -0.458 -2.857 0.00 0.00 +0.050 C ATOM 44 C LIG 1 3.369 -0.676 -2.062 0.00 0.00 +0.107 C BRANCH 39 49 ATOM 45 C LIG 1 7.179 1.919 -0.504 0.00 0.00 +0.143 A ATOM 46 C LIG 1 7.817 0.756 -0.031 0.00 0.00 +0.076 A ATOM 47 C LIG 1 7.129 -0.453 -0.051 0.00 0.00 +0.029 A ATOM 48 C LIG 1 5.819 -0.514 -0.543 0.00 0.00 +0.025 A ATOM 49 C LIG 1 5.162 0.627 -1.018 0.00 0.00 +0.033 A ATOM 50 C LIG 1 5.866 1.844 -0.987 0.00 0.00 +0.070 A BRANCH 46 51 ATOM 51 N LIG 1 9.143 0.897 0.436 0.00 0.00 -0.277 N ATOM 52 H LIG 1 9.501 1.842 0.344 0.00 0.00 +0.155 HD ATOM 53 C LIG 1 10.000 -0.093 0.888 0.00 0.00 +0.267 C ATOM 54 O LIG 1 9.763 -1.293 0.960 0.00 0.00 -0.268 OA BRANCH 53 55 ATOM 55 C LIG 1 11.336 0.418 1.325 0.00 0.00 +0.126 A ATOM 56 N LIG 1 12.419 -0.206 0.800 0.00 0.00 -0.241 NA ATOM 57 C LIG 1 13.638 0.234 1.183 0.00 0.00 +0.089 A ATOM 58 C LIG 1 13.807 1.288 2.078 0.00 0.00 +0.030 A ATOM 59 C LIG 1 12.678 1.916 2.604 0.00 0.00 +0.004 A ATOM 60 C LIG 1 11.415 1.476 2.224 0.00 0.00 +0.033 A BRANCH 57 61 ATOM 61 C LIG 1 14.743 -0.487 0.563 0.00 0.00 +0.084 A ATOM 62 N LIG 1 16.071 -0.280 0.834 0.00 0.00 -0.275 N ATOM 63 H LIG 1 16.481 0.378 1.488 0.00 0.00 +0.189 HD ATOM 64 N LIG 1 16.910 -1.059 0.131 0.00 0.00 -0.182 NA ATOM 65 C LIG 1 16.092 -1.808 -0.611 0.00 0.00 +0.135 A ATOM 66 C LIG 1 14.741 -1.498 -0.384 0.00 0.00 +0.050 A ENDBRANCH 57 61 ENDBRANCH 53 55 ENDBRANCH 46 51 BRANCH 45 68 ATOM 67 C LIG 1 7.381 4.231 -1.057 0.00 0.00 +0.277 C ATOM 68 O LIG 1 7.933 3.071 -0.444 0.00 0.00 -0.493 OA ENDBRANCH 45 68 ENDBRANCH 39 49 ENDBRANCH 38 42 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 16