REMARK Name = BDB025117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.970 1.756 -0.396 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.257 0.603 -0.019 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.967 -0.691 0.132 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.891 -0.682 1.363 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.055 -1.922 0.258 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.862 -1.801 -0.661 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.107 -0.570 -0.256 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.697 -0.545 -0.214 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.188 -1.557 -0.476 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.400 -1.059 -0.303 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -1.316 0.279 0.062 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.023 0.617 0.131 0.00 0.00 +0.070 A ATOM 13 C LIG 1 0.703 1.795 0.449 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.103 1.766 0.399 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.819 0.613 0.047 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.499 2.870 -0.595 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.443 1.165 0.355 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.516 2.382 -0.589 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.921 3.681 0.112 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.022 3.506 1.163 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.760 2.360 2.153 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.501 1.552 1.839 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -5.379 3.389 0.500 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -6.231 4.261 0.463 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.588 2.207 -0.108 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.492 2.292 -0.480 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.071 2.637 -0.989 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.303 1.506 -0.576 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.706 -1.802 -0.461 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 -2.621 -3.218 -1.010 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -1.730 -4.172 -0.490 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.707 -5.477 -0.986 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.581 -5.853 -2.003 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.479 -4.925 -2.524 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.503 -3.619 -2.029 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 O LIG 1 -3.321 -1.834 0.831 0.00 0.00 -0.379 OA ATOM 37 H LIG 1 -3.094 -2.696 1.220 0.00 0.00 +0.211 HD ENDBRANCH 29 36 ENDBRANCH 10 29 TORSDOF 7