REMARK Name = BDB043333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.231 -1.279 -2.014 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.346 -0.960 -0.619 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -1.246 0.085 -0.625 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.531 0.484 -1.511 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.003 -1.551 0.403 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.057 0.426 0.536 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.569 0.167 0.280 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -3.959 0.819 -0.953 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -4.933 0.867 -0.953 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.981 -1.318 0.125 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -3.454 -1.827 -1.115 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -3.511 -1.082 -1.745 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -3.593 -2.299 1.237 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -4.215 -2.110 2.635 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -5.716 -1.827 2.592 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -3.493 -1.068 3.488 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -1.739 1.855 1.034 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.254 3.073 0.237 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -1.969 4.363 1.023 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -2.594 5.593 0.360 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -2.676 5.490 -1.163 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -1.576 4.605 -1.726 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.656 3.176 -1.180 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.298 -0.318 -2.388 0.00 0.00 -0.295 NA ATOM 25 H LIG 1 0.907 0.632 -2.390 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 2.468 -0.282 -1.461 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 C LIG 1 2.261 0.866 -0.436 0.00 0.00 +0.233 C ATOM 28 N LIG 1 2.627 0.683 0.883 0.00 0.00 -0.296 N ATOM 29 C LIG 1 2.974 -0.595 1.516 0.00 0.00 +0.136 C ATOM 30 C LIG 1 2.537 -0.613 2.986 0.00 0.00 +0.179 C ATOM 31 O LIG 1 3.113 0.439 3.775 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 3.461 1.607 3.016 0.00 0.00 +0.179 C ATOM 33 C LIG 1 2.568 1.827 1.793 0.00 0.00 +0.136 C ATOM 34 O LIG 1 1.804 1.947 -0.829 0.00 0.00 -0.274 OA ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 C LIG 1 3.727 0.040 -2.296 0.00 0.00 +0.063 C BRANCH 35 36 ATOM 36 C LIG 1 5.010 -0.111 -1.511 0.00 0.00 -0.045 A ATOM 37 C LIG 1 5.572 -1.376 -1.301 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.737 -1.514 -0.545 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.351 -0.391 0.006 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.803 0.873 -0.201 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.640 1.015 -0.959 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 42 ATOM 42 C LIG 1 0.704 -2.742 -2.138 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -0.472 -3.727 -2.109 0.00 0.00 +0.002 C BRANCH 43 45 ATOM 44 C LIG 1 0.644 -5.556 -3.500 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -0.041 -5.194 -2.192 0.00 0.00 -0.003 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18