REMARK Name = BDB028878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.257 -3.261 2.427 0.00 0.00 +0.019 A ATOM 2 C LIG 1 0.111 -2.233 1.580 0.00 0.00 +0.163 A ATOM 3 N LIG 1 -1.038 -1.478 1.349 0.00 0.00 -0.200 N ATOM 4 C LIG 1 -1.017 -0.343 0.501 0.00 0.00 +0.126 A ATOM 5 C LIG 1 0.155 -0.010 -0.067 0.00 0.00 +0.087 A ATOM 6 C LIG 1 1.355 -0.857 0.242 0.00 0.00 +0.124 A ATOM 7 N LIG 1 -2.120 -1.990 2.004 0.00 0.00 -0.171 NA ATOM 8 N LIG 1 1.313 -1.913 1.018 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -1.636 -3.052 2.647 0.00 0.00 +0.141 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 0.157 -5.732 2.515 0.00 0.00 +0.012 C ATOM 11 C LIG 1 0.619 -4.348 2.976 0.00 0.00 +0.018 C ATOM 12 C LIG 1 0.699 -4.290 4.503 0.00 0.00 +0.012 C ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 N LIG 1 2.594 -0.575 -0.286 0.00 0.00 -0.329 N ATOM 14 H LIG 1 3.276 -1.219 0.112 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 3.103 0.776 -0.457 0.00 0.00 +0.109 C BRANCH 15 16 ATOM 16 C LIG 1 4.540 0.751 -1.011 0.00 0.00 +0.037 C ATOM 17 C LIG 1 5.143 2.171 -0.930 0.00 0.00 +0.133 C ATOM 18 C LIG 1 6.190 2.390 -2.033 0.00 0.00 +0.112 C ATOM 19 N LIG 1 5.670 2.229 -3.392 0.00 0.00 -0.314 NA ATOM 20 H LIG 1 5.430 3.135 -3.793 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 4.530 1.321 -3.492 0.00 0.00 +0.081 C ATOM 22 C LIG 1 4.583 0.203 -2.454 0.00 0.00 +0.023 C BRANCH 17 23 ATOM 23 O LIG 1 5.759 2.371 0.342 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 5.077 2.325 1.032 0.00 0.00 +0.210 HD ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 4 25 ATOM 25 N LIG 1 -2.226 0.343 0.328 0.00 0.00 -0.323 N ATOM 26 H LIG 1 -2.987 -0.197 0.763 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.651 0.967 -0.923 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 C LIG 1 -4.003 1.631 -0.863 0.00 0.00 +0.097 A ATOM 29 S LIG 1 -4.164 3.195 -0.170 0.00 0.00 -0.071 S ATOM 30 C LIG 1 -5.859 3.155 -0.468 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -6.185 1.944 -1.082 0.00 0.00 +0.080 A ATOM 32 C LIG 1 -7.528 1.690 -1.422 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -8.498 2.653 -1.136 0.00 0.00 +0.043 A ATOM 34 C LIG 1 -8.159 3.855 -0.523 0.00 0.00 +0.021 A ATOM 35 CL LIG 1 -10.141 2.347 -1.550 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -6.831 4.127 -0.177 0.00 0.00 +0.018 A ATOM 37 N LIG 1 -5.119 1.088 -1.305 0.00 0.00 -0.242 NA ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 8