REMARK Name = BDB054436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.083 -2.823 0.155 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.108 -2.141 -0.579 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.433 -2.761 -1.642 0.00 0.00 -0.040 A ATOM 4 C LIG 1 0.753 -4.086 -1.962 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.721 -4.773 -1.229 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.385 -4.144 -0.173 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.655 -2.091 1.157 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.701 -2.706 1.908 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.228 -1.717 2.948 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 7.243 -1.679 1.416 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.261 -0.632 1.744 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.026 -0.606 2.357 0.00 0.00 +0.086 A ATOM 13 N LIG 1 4.568 0.692 2.401 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.508 1.395 1.796 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.576 0.645 1.375 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 5.559 2.829 1.528 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.477 3.642 1.901 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.496 5.018 1.657 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.599 5.599 1.036 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.682 4.808 0.659 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.662 3.431 0.903 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -0.616 -2.008 -2.425 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 -1.885 -1.721 -1.651 0.00 0.00 -0.037 C ATOM 24 C LIG 1 -2.755 -2.901 -1.272 0.00 0.00 +0.126 C ATOM 25 C LIG 1 -4.203 -2.473 -1.027 0.00 0.00 +0.038 C ATOM 26 C LIG 1 -4.276 -1.201 -0.186 0.00 0.00 +0.117 C ATOM 27 N LIG 1 -3.423 -0.130 -0.704 0.00 0.00 -0.244 N ATOM 28 C LIG 1 -3.694 1.209 -0.394 0.00 0.00 +0.407 C ATOM 29 O LIG 1 -3.020 2.157 -0.787 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -2.258 -0.458 -1.379 0.00 0.00 +0.081 C BRANCH 24 31 ATOM 31 C LIG 1 -2.226 -3.602 -0.029 0.00 0.00 +0.312 C ATOM 32 O LIG 1 -2.003 -3.109 1.065 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 -2.048 -4.926 -0.221 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -1.651 -5.221 0.626 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 24 31 BRANCH 28 35 ATOM 35 O LIG 1 -4.790 1.346 0.402 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.154 2.686 0.749 0.00 0.00 +0.269 C BRANCH 36 37 ATOM 37 C LIG 1 -6.279 3.144 -0.143 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -6.005 3.858 -1.318 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -7.044 4.266 -2.156 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.364 3.958 -1.832 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.646 3.238 -0.673 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.609 2.828 0.166 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12