REMARK Name = BDB041900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.103 -1.594 -0.961 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.401 -1.016 -0.363 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.501 -2.112 -0.403 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.119 -2.411 0.625 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.761 -2.700 -1.659 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.709 -2.632 -2.593 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.656 -3.045 -3.925 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.361 -3.212 -4.317 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.643 -2.604 -3.373 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.432 -2.197 -2.285 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.433 -0.132 -1.137 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.348 -0.990 -0.897 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.974 -0.608 -1.201 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.185 0.667 -1.748 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.113 1.528 -1.988 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.189 1.129 -1.692 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.846 -0.572 -0.828 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.736 0.841 -0.209 0.00 0.00 +0.244 C ATOM 19 N LIG 1 3.518 0.286 0.147 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.900 0.382 1.468 0.00 0.00 +0.132 C ATOM 21 O LIG 1 5.320 0.580 -1.260 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.755 2.938 1.033 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.390 1.786 0.745 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.791 1.371 1.187 0.00 0.00 +0.089 C ATOM 25 C LIG 1 6.585 0.596 2.504 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.733 2.484 1.451 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 9.143 2.137 1.256 0.00 0.00 +0.070 C ATOM 28 C LIG 1 9.755 0.780 1.442 0.00 0.00 +0.184 C ATOM 29 O LIG 1 10.512 1.249 2.595 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 10.037 2.613 2.376 0.00 0.00 +0.184 C ATOM 31 C LIG 1 9.230 2.805 -0.077 0.00 0.00 +0.042 C ATOM 32 C LIG 1 7.855 3.398 0.268 0.00 0.00 +0.087 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -4.691 -3.188 -4.888 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.474 -3.987 -6.020 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -5.479 -4.133 -6.978 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.693 -3.466 -6.824 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.899 -2.638 -5.721 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.897 -2.491 -4.757 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.243 -0.589 1.032 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -3.514 -1.281 1.722 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.442 0.736 1.385 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -3.546 1.622 0.539 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -3.543 0.981 2.839 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -3.994 2.154 3.324 0.00 0.00 -0.166 NA ATOM 45 N LIG 1 -3.974 2.000 4.650 0.00 0.00 -0.268 N ATOM 46 C LIG 1 -3.495 0.796 5.064 0.00 0.00 +0.109 A ATOM 47 C LIG 1 -3.207 0.102 3.913 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -4.404 3.068 5.575 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -5.591 2.904 6.496 0.00 0.00 +0.029 C ATOM 50 C LIG 1 -5.667 3.866 5.348 0.00 0.00 +0.029 C ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 51 ATOM 51 C LIG 1 -5.819 -3.717 -1.709 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -7.220 -3.147 -1.522 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11