REMARK Name = BDB028919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.653 -0.013 5.096 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -2.365 0.377 3.734 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.196 -0.120 2.721 0.00 0.00 +0.264 A ATOM 4 O LIG 1 -4.131 -0.888 2.930 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.838 0.367 1.403 0.00 0.00 +0.092 A ATOM 6 C LIG 1 -3.338 0.146 0.092 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -2.583 0.947 -0.758 0.00 0.00 +0.099 A ATOM 8 N LIG 1 -1.667 1.636 -0.004 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.800 1.268 1.307 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.004 1.726 2.300 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.326 1.260 3.469 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.422 -0.697 -0.392 0.00 0.00 +0.074 A ATOM 13 N LIG 1 -5.168 -0.188 -1.401 0.00 0.00 -0.251 NA ATOM 14 C LIG 1 -6.204 -0.936 -1.849 0.00 0.00 +0.157 A ATOM 15 C LIG 1 -6.533 -2.185 -1.343 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.747 -2.687 -0.312 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -4.661 -1.944 0.158 0.00 0.00 +0.045 A BRANCH 16 18 ATOM 18 C LIG 1 -6.015 -4.007 0.300 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -6.272 -5.000 -0.361 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 -5.930 -4.064 1.665 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -6.201 -4.936 2.099 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -5.879 -3.233 2.242 0.00 0.00 +0.145 HD ENDBRANCH 16 18 BRANCH 15 23 ATOM 23 O LIG 1 -7.614 -2.865 -1.809 0.00 0.00 -0.504 OA ATOM 24 H LIG 1 -8.000 -2.409 -2.573 0.00 0.00 +0.292 HD ENDBRANCH 15 23 ENDBRANCH 6 12 BRANCH 8 25 ATOM 25 C LIG 1 -0.765 2.671 -0.496 0.00 0.00 +0.219 C BRANCH 25 26 ATOM 26 C LIG 1 0.665 2.228 -0.769 0.00 0.00 +0.237 C ATOM 27 N LIG 1 1.129 1.164 -0.023 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.478 0.728 0.629 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 1.341 2.855 -1.593 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.409 0.556 -0.062 0.00 0.00 +0.057 A ATOM 31 C LIG 1 2.603 -0.622 0.659 0.00 0.00 +0.080 A ATOM 32 CL LIG 1 1.336 -1.361 1.568 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 3.853 -1.211 0.617 0.00 0.00 +0.134 A ATOM 34 N LIG 1 4.899 -0.715 -0.082 0.00 0.00 -0.239 NA ATOM 35 C LIG 1 4.725 0.424 -0.790 0.00 0.00 +0.123 A ATOM 36 C LIG 1 3.489 1.079 -0.774 0.00 0.00 +0.068 A BRANCH 35 37 ATOM 37 N LIG 1 5.811 0.943 -1.479 0.00 0.00 -0.311 N ATOM 38 C LIG 1 7.084 0.210 -1.388 0.00 0.00 +0.134 C ATOM 39 C LIG 1 8.194 1.043 -2.047 0.00 0.00 +0.178 C ATOM 40 O LIG 1 7.969 1.320 -3.438 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 6.587 1.248 -3.814 0.00 0.00 +0.178 C ATOM 42 C LIG 1 5.617 1.716 -2.716 0.00 0.00 +0.134 C ENDBRANCH 35 37 ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 7