REMARK Name = BDB043410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.780 -1.105 1.047 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.194 0.372 1.395 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.634 -0.886 1.356 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.244 -1.687 1.228 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.530 1.397 1.229 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.704 0.401 1.706 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.120 2.019 2.924 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -3.059 1.746 2.126 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -2.583 2.527 1.684 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.820 1.177 3.466 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -4.271 3.360 3.001 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -5.196 5.460 3.563 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.361 3.946 3.758 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -5.237 3.623 5.251 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -6.720 3.522 3.188 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.566 -0.114 0.537 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -3.518 0.759 -0.701 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -2.583 0.506 -1.713 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -2.500 1.341 -2.828 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.363 2.428 -2.950 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.303 2.686 -1.953 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.381 1.855 -0.836 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.947 -1.621 -0.399 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.218 -1.487 -0.930 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.786 -0.753 -0.520 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.019 -2.129 -1.028 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.569 -1.794 -2.326 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.321 -3.272 -2.727 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 3.276 -4.342 -2.146 0.00 0.00 -0.009 C ATOM 30 C LIG 1 4.765 -4.022 -2.324 0.00 0.00 +0.003 C ATOM 31 C LIG 1 5.646 -5.231 -1.990 0.00 0.00 +0.000 C ATOM 32 C LIG 1 5.012 -6.194 -0.983 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.121 -5.461 0.010 0.00 0.00 +0.000 C ATOM 34 C LIG 1 2.979 -4.709 -0.683 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 1.913 -0.812 -3.359 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 O LIG 1 0.550 -0.491 -3.076 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.150 -1.258 -2.607 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.705 0.493 -3.582 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 S LIG 1 3.309 1.377 -2.092 0.00 0.00 -0.155 S BRANCH 39 40 ATOM 40 C LIG 1 1.781 2.260 -1.546 0.00 0.00 +0.047 C ATOM 41 C LIG 1 1.362 3.376 -2.525 0.00 0.00 +0.014 C ATOM 42 C LIG 1 1.607 4.798 -2.007 0.00 0.00 +0.001 C ATOM 43 C LIG 1 2.947 4.909 -1.293 0.00 0.00 +0.000 C ATOM 44 C LIG 1 3.042 3.971 -0.091 0.00 0.00 +0.001 C ATOM 45 C LIG 1 2.039 2.817 -0.137 0.00 0.00 +0.014 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 1.433 -2.046 2.075 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.627 -3.265 2.397 0.00 0.00 +0.038 A ATOM 48 N LIG 1 0.220 -3.572 3.675 0.00 0.00 -0.348 N ATOM 49 H LIG 1 0.385 -3.025 4.507 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -0.520 -4.718 3.611 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.589 -5.178 2.383 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.118 -4.286 1.619 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18