REMARK Name = BDB043375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.357 -0.295 -1.596 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.825 -0.991 -1.473 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.067 -1.402 -0.581 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.570 0.429 -2.573 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.905 -0.845 -2.450 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.607 -2.192 -2.736 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.821 -3.165 -3.657 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.516 -3.702 -3.053 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.749 -4.599 -1.838 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.957 -5.526 -1.994 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.372 -5.687 -3.449 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.728 -4.342 -4.090 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.893 0.261 -1.966 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 -3.694 0.705 -3.062 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -3.095 1.133 -3.701 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.824 -0.230 -0.846 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 -4.285 0.880 0.123 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 -4.953 0.267 1.267 0.00 0.00 -0.278 N ATOM 19 H LIG 1 -5.952 0.113 1.255 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 -4.277 -0.406 2.239 0.00 0.00 +0.400 C ATOM 21 O LIG 1 -3.059 -0.478 2.335 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.171 -1.004 3.062 0.00 0.00 -0.450 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.616 -1.723 4.176 0.00 0.00 +0.233 C BRANCH 23 24 ATOM 24 C LIG 1 -4.441 -0.796 5.377 0.00 0.00 +0.038 C ATOM 25 C LIG 1 -5.765 -0.211 5.849 0.00 0.00 +0.007 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 26 ATOM 26 C LIG 1 -5.149 1.996 -0.516 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -6.458 1.497 -1.136 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.453 3.106 0.500 0.00 0.00 +0.009 C ENDBRANCH 17 26 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 1.419 -0.429 -0.455 0.00 0.00 +0.205 C BRANCH 29 30 ATOM 30 O LIG 1 1.693 0.741 0.308 0.00 0.00 -0.355 OA BRANCH 30 31 ATOM 31 C LIG 1 2.007 1.934 -0.416 0.00 0.00 +0.209 C BRANCH 31 32 ATOM 32 C LIG 1 3.245 2.726 0.127 0.00 0.00 +0.245 C ATOM 33 N LIG 1 4.477 2.068 0.180 0.00 0.00 -0.299 N ATOM 34 C LIG 1 4.690 0.690 -0.239 0.00 0.00 +0.110 C ATOM 35 C LIG 1 6.158 0.281 -0.253 0.00 0.00 +0.050 C ATOM 36 C LIG 1 7.000 1.370 -0.916 0.00 0.00 +0.124 C ATOM 37 C LIG 1 6.836 2.716 -0.191 0.00 0.00 +0.050 C ATOM 38 C LIG 1 5.631 2.760 0.747 0.00 0.00 +0.110 C ATOM 39 O LIG 1 3.170 3.924 0.418 0.00 0.00 -0.273 OA BRANCH 36 40 ATOM 40 O LIG 1 8.392 1.033 -0.893 0.00 0.00 -0.351 OA BRANCH 40 41 ATOM 41 C LIG 1 8.778 0.109 -1.905 0.00 0.00 +0.322 C BRANCH 41 42 ATOM 42 O LIG 1 8.655 0.644 -3.216 0.00 0.00 -0.357 OA ATOM 43 C LIG 1 9.599 1.682 -3.449 0.00 0.00 +0.196 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 31 32 BRANCH 31 44 ATOM 44 C LIG 1 0.757 2.849 -0.481 0.00 0.00 +0.076 C BRANCH 44 45 ATOM 45 C LIG 1 0.112 3.207 0.844 0.00 0.00 -0.044 A ATOM 46 C LIG 1 0.304 4.474 1.414 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -0.304 4.814 2.623 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -1.118 3.893 3.280 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -1.318 2.630 2.726 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -0.706 2.289 1.518 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 51 ATOM 51 C LIG 1 1.102 -1.576 0.528 0.00 0.00 +0.041 C BRANCH 51 52 ATOM 52 C LIG 1 2.228 -1.953 1.502 0.00 0.00 +0.003 C BRANCH 52 54 ATOM 53 C LIG 1 1.243 -0.846 3.590 0.00 0.00 +0.004 C ATOM 54 C LIG 1 2.459 -1.015 2.691 0.00 0.00 -0.003 C ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 29 51 ENDBRANCH 1 29 TORSDOF 24