REMARK Name = BDB054767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.277 -0.366 -0.744 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.309 0.861 0.092 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -1.275 0.946 0.430 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.252 0.702 0.930 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.560 -0.435 -1.625 0.00 0.00 +0.106 C BRANCH 5 10 ATOM 6 N LIG 1 -5.535 -0.065 0.036 0.00 0.00 -0.267 N ATOM 7 C LIG 1 -4.945 1.040 -0.586 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.479 2.151 -0.664 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -3.634 0.794 -1.345 0.00 0.00 +0.181 C ATOM 10 N LIG 1 -2.787 -0.293 -0.801 0.00 0.00 -0.286 NA ATOM 11 C LIG 1 -3.565 -1.537 -0.579 0.00 0.00 +0.033 C ATOM 12 C LIG 1 -4.202 -2.130 -1.855 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -2.689 -2.629 0.075 0.00 0.00 +0.029 C ATOM 14 C LIG 1 -4.675 -1.181 0.446 0.00 0.00 +0.135 C BRANCH 6 17 ATOM 15 C LIG 1 -8.113 1.329 2.372 0.00 0.00 +0.122 A ATOM 16 C LIG 1 -6.945 1.184 1.618 0.00 0.00 +0.070 A ATOM 17 C LIG 1 -6.762 0.076 0.770 0.00 0.00 +0.058 A ATOM 18 C LIG 1 -7.792 -0.879 0.679 0.00 0.00 +0.063 A ATOM 19 CL LIG 1 -7.743 -2.204 -0.436 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -8.954 -0.742 1.444 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -9.107 0.355 2.291 0.00 0.00 +0.047 A BRANCH 15 23 ATOM 22 C LIG 1 -7.523 3.486 3.175 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -8.391 2.359 3.229 0.00 0.00 -0.495 OA ENDBRANCH 15 23 ENDBRANCH 6 17 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 0.998 -0.366 -1.629 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 O LIG 1 1.066 0.892 -2.308 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.708 1.538 -1.661 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 2.281 -0.547 -0.802 0.00 0.00 +0.046 C BRANCH 27 28 ATOM 28 C LIG 1 3.508 -0.977 -1.641 0.00 0.00 +0.080 C BRANCH 28 29 ATOM 29 C LIG 1 4.610 -1.487 -0.708 0.00 0.00 +0.216 C ATOM 30 N LIG 1 5.115 -0.571 0.186 0.00 0.00 -0.314 N ATOM 31 H LIG 1 4.562 0.260 0.363 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 5.005 -2.649 -0.766 0.00 0.00 -0.276 OA BRANCH 30 33 ATOM 33 C LIG 1 6.015 -0.982 1.252 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 C LIG 1 6.922 0.144 1.791 0.00 0.00 +0.057 C ATOM 35 C LIG 1 7.845 0.695 0.692 0.00 0.00 +0.022 C ATOM 36 C LIG 1 7.814 -0.452 2.901 0.00 0.00 +0.022 C BRANCH 34 37 ATOM 37 C LIG 1 6.057 1.251 2.410 0.00 0.00 +0.218 C ATOM 38 O LIG 1 5.895 1.402 3.618 0.00 0.00 -0.275 OA ATOM 39 N LIG 1 5.367 2.060 1.549 0.00 0.00 -0.329 N ATOM 40 H LIG 1 4.897 2.834 2.007 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 5.761 2.278 0.643 0.00 0.00 +0.145 HD ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 4.008 0.036 -2.704 0.00 0.00 -0.005 C ATOM 43 C LIG 1 5.194 -0.526 -3.499 0.00 0.00 +0.008 C ATOM 44 C LIG 1 4.361 1.429 -2.177 0.00 0.00 +0.008 C ENDBRANCH 28 42 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 14