REMARK Name = BDB029083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.469 0.672 1.742 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.990 -0.584 1.588 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.050 -0.502 0.713 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.759 -1.718 0.376 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.256 -2.842 1.041 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.168 -2.767 1.899 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.892 -4.115 0.778 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.696 -1.750 -0.416 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.183 0.855 0.317 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.502 -1.690 2.199 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.186 1.558 0.974 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.144 1.484 -0.568 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.731 2.209 -1.690 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -2.426 2.340 -1.975 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.669 2.792 -2.536 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.250 3.467 -3.618 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.034 2.670 -2.277 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.464 1.978 -1.138 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.516 1.370 -0.299 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.895 1.862 -0.756 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.313 0.944 -0.066 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.732 2.861 -1.180 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.355 3.789 -1.351 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.652 2.838 -0.753 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.903 3.228 -3.179 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.774 2.795 -3.084 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.361 1.014 2.615 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.270 -0.543 1.693 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.549 -1.222 1.952 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.985 0.788 1.954 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.739 1.736 1.744 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.587 -0.872 -0.024 0.00 0.00 +0.127 A ATOM 33 N LIG 1 4.713 -2.208 -0.119 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 3.709 -2.968 0.368 0.00 0.00 +0.235 A ATOM 35 F LIG 1 3.862 -4.298 0.255 0.00 0.00 -0.182 F ATOM 36 C LIG 1 2.563 -2.466 0.968 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.360 -3.550 1.566 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.433 -1.080 1.080 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.462 -0.286 0.568 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 5.706 -0.980 -2.830 0.00 0.00 +0.030 C ATOM 41 C LIG 1 6.485 -0.652 -1.551 0.00 0.00 +0.097 C ATOM 42 N LIG 1 5.602 -0.021 -0.525 0.00 0.00 -0.308 N ATOM 43 C LIG 1 6.386 0.504 0.624 0.00 0.00 +0.135 C ATOM 44 C LIG 1 7.495 1.441 0.133 0.00 0.00 +0.179 C ATOM 45 O LIG 1 8.369 0.766 -0.781 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 7.624 0.332 -1.929 0.00 0.00 +0.182 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7