REMARK Name = BDB045045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.025 -2.247 2.198 0.00 0.00 +0.172 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.399 -1.071 1.268 0.00 0.00 +0.236 C ATOM 3 N LIG 1 1.760 -0.850 1.179 0.00 0.00 -0.312 N ATOM 4 H LIG 1 2.393 -1.359 1.790 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.404 -0.322 0.707 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.316 0.215 0.365 0.00 0.00 +0.123 C BRANCH 6 7 ATOM 7 C LIG 1 2.122 1.609 0.973 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 N LIG 1 2.901 2.611 0.267 0.00 0.00 -0.233 N ATOM 9 C LIG 1 4.212 2.885 0.548 0.00 0.00 +0.254 C ATOM 10 O LIG 1 4.928 2.405 1.406 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 4.647 3.874 -0.435 0.00 0.00 +0.049 A ATOM 12 C LIG 1 3.584 4.109 -1.291 0.00 0.00 +0.049 A ATOM 13 C LIG 1 3.685 4.978 -2.361 0.00 0.00 +0.014 A ATOM 14 C LIG 1 4.913 5.624 -2.544 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.994 5.390 -1.667 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.867 4.503 -0.594 0.00 0.00 +0.014 A ATOM 17 C LIG 1 2.470 3.272 -0.849 0.00 0.00 +0.254 C ATOM 18 O LIG 1 1.399 3.200 -1.419 0.00 0.00 -0.270 OA ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.493 -2.385 2.219 0.00 0.00 -0.346 N ATOM 20 H LIG 1 -1.925 -1.636 2.766 0.00 0.00 +0.163 HD BRANCH 19 21 ATOM 21 C LIG 1 -2.202 -2.643 1.085 0.00 0.00 +0.188 C ATOM 22 N LIG 1 -1.780 -3.433 0.163 0.00 0.00 -0.270 NA ATOM 23 H LIG 1 -2.451 -3.507 -0.604 0.00 0.00 +0.190 HD BRANCH 21 25 ATOM 24 C LIG 1 -3.942 -1.017 1.678 0.00 0.00 +0.224 C ATOM 25 N LIG 1 -3.417 -2.041 0.899 0.00 0.00 -0.256 N ATOM 26 H LIG 1 -3.833 -2.175 -0.009 0.00 0.00 +0.158 HD ATOM 27 O LIG 1 -3.524 -0.722 2.800 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -5.152 -0.317 1.079 0.00 0.00 +0.131 C BRANCH 28 32 ATOM 29 C LIG 1 -4.821 0.680 -3.124 0.00 0.00 +0.161 A ATOM 30 C LIG 1 -3.805 1.054 -2.226 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -3.921 0.738 -0.868 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -5.027 0.013 -0.391 0.00 0.00 -0.035 A ATOM 33 C LIG 1 -6.023 -0.373 -1.293 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.922 -0.043 -2.647 0.00 0.00 +0.049 A BRANCH 29 36 ATOM 35 C LIG 1 -5.686 0.762 -5.351 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -4.640 1.052 -4.433 0.00 0.00 -0.491 OA ENDBRANCH 29 36 BRANCH 30 37 ATOM 37 O LIG 1 -2.759 1.778 -2.741 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -1.500 1.595 -2.097 0.00 0.00 +0.277 C ENDBRANCH 30 37 ENDBRANCH 28 32 ENDBRANCH 24 28 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 39 ATOM 39 C LIG 1 0.655 -3.588 1.846 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 C LIG 1 2.006 -3.792 2.507 0.00 0.00 -0.045 A ATOM 41 C LIG 1 3.164 -3.939 1.729 0.00 0.00 +0.004 A ATOM 42 C LIG 1 4.410 -4.110 2.337 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.508 -4.150 3.727 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.361 -4.028 4.511 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.115 -3.854 3.905 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 13