REMARK Name = BDB050641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.153 0.739 -1.021 0.00 0.00 +0.263 C ATOM 2 N LIG 1 0.224 0.054 -0.216 0.00 0.00 -0.292 N ATOM 3 O LIG 1 1.000 1.922 -1.321 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 4 N LIG 1 3.600 0.209 -0.864 0.00 0.00 -0.336 N ATOM 5 C LIG 1 4.531 -0.597 -1.498 0.00 0.00 +0.050 A ATOM 6 C LIG 1 3.856 -1.271 -2.518 0.00 0.00 +0.001 A ATOM 7 C LIG 1 4.568 -2.165 -3.342 0.00 0.00 +0.010 A ATOM 8 C LIG 1 5.934 -2.365 -3.123 0.00 0.00 +0.001 A ATOM 9 C LIG 1 6.592 -1.683 -2.106 0.00 0.00 +0.002 A ATOM 10 C LIG 1 2.506 -0.842 -2.485 0.00 0.00 +0.041 A ATOM 11 C LIG 1 5.906 -0.787 -1.280 0.00 0.00 +0.026 A ATOM 12 C LIG 1 2.350 0.036 -1.430 0.00 0.00 +0.106 A BRANCH 4 13 ATOM 13 C LIG 1 3.895 1.145 0.212 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 C LIG 1 3.401 0.711 1.598 0.00 0.00 +0.024 C BRANCH 14 15 ATOM 15 C LIG 1 3.962 -0.622 2.113 0.00 0.00 +0.030 C BRANCH 15 16 ATOM 16 C LIG 1 5.457 -0.593 2.439 0.00 0.00 +0.159 C BRANCH 16 18 ATOM 17 C LIG 1 5.486 0.819 4.366 0.00 0.00 +0.193 C ATOM 18 O LIG 1 5.706 -0.481 3.841 0.00 0.00 -0.383 OA ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 ENDBRANCH 1 12 BRANCH 2 19 ATOM 19 C LIG 1 -0.939 0.845 0.265 0.00 0.00 +0.091 C ATOM 20 C LIG 1 -2.121 0.784 -0.722 0.00 0.00 +0.037 C ATOM 21 C LIG 1 -3.454 0.990 0.009 0.00 0.00 +0.091 C ATOM 22 C LIG 1 -3.630 -0.089 1.094 0.00 0.00 +0.093 C ATOM 23 N LIG 1 -2.419 -0.416 1.861 0.00 0.00 -0.313 NA ATOM 24 H LIG 1 -2.653 -0.579 2.840 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -1.375 0.596 1.735 0.00 0.00 +0.103 C BRANCH 21 26 ATOM 26 C LIG 1 -4.633 0.922 -0.960 0.00 0.00 +0.220 C ATOM 27 N LIG 1 -5.789 1.612 -0.626 0.00 0.00 -0.297 N ATOM 28 C LIG 1 -6.926 1.581 -1.554 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -7.615 2.947 -1.622 0.00 0.00 +0.179 C ATOM 30 O LIG 1 -8.092 3.422 -0.353 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -7.404 2.866 0.773 0.00 0.00 +0.179 C ATOM 32 C LIG 1 -5.932 2.552 0.491 0.00 0.00 +0.136 C ATOM 33 O LIG 1 -4.569 0.234 -1.980 0.00 0.00 -0.275 OA ENDBRANCH 21 26 ENDBRANCH 2 19 BRANCH 2 34 ATOM 34 C LIG 1 0.386 -1.354 0.210 0.00 0.00 +0.111 C BRANCH 34 35 ATOM 35 C LIG 1 -0.639 -2.356 -0.355 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -0.485 -3.705 0.355 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -0.499 -2.555 -1.862 0.00 0.00 +0.009 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10