REMARK Name = BDB028956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.663 -2.892 3.587 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -1.389 -2.397 2.255 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -2.235 -1.406 1.743 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -3.184 -0.935 2.365 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -1.872 -0.987 0.405 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.415 -0.056 -0.523 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.620 -0.125 -1.657 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -0.631 -1.053 -1.438 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.778 -1.582 -0.186 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.040 -2.526 0.336 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.312 -2.893 1.533 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.555 0.838 -0.419 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.511 0.892 -1.445 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.622 1.751 -1.364 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.767 2.564 -0.232 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.810 2.510 0.791 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.976 3.514 2.188 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.712 1.657 0.701 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.575 1.723 -2.515 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.389 1.000 -3.487 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.669 2.533 -2.458 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.319 2.532 -3.231 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.829 3.144 -1.664 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.837 3.420 -0.108 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.741 3.875 0.753 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.389 -1.442 -2.394 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 1.690 -0.697 -2.170 0.00 0.00 +0.237 C ATOM 28 N LIG 1 2.387 -1.117 -1.050 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.915 -1.793 -0.445 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 2.051 0.169 -2.964 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.647 -0.660 -0.583 0.00 0.00 +0.053 A ATOM 32 C LIG 1 4.163 -1.202 0.611 0.00 0.00 +0.064 A ATOM 33 CL LIG 1 3.290 -2.411 1.496 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 5.401 -0.806 1.141 0.00 0.00 +0.049 A ATOM 35 C LIG 1 6.121 0.161 0.432 0.00 0.00 +0.070 A ATOM 36 C LIG 1 5.646 0.719 -0.750 0.00 0.00 +0.022 A ATOM 37 C LIG 1 6.647 1.636 -1.138 0.00 0.00 +0.143 A ATOM 38 N LIG 1 7.674 1.669 -0.286 0.00 0.00 -0.179 NA ATOM 39 N LIG 1 7.335 0.765 0.653 0.00 0.00 -0.267 N ATOM 40 C LIG 1 8.227 0.528 1.763 0.00 0.00 +0.173 C ATOM 41 C LIG 1 4.401 0.307 -1.266 0.00 0.00 +0.036 A ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6