REMARK Name = BDB023686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 0.739 2.084 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.451 1.263 0.882 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.509 0.645 0.084 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.540 2.202 1.151 0.00 0.00 +0.134 C ATOM 5 C LIG 1 1.161 3.592 0.640 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.484 2.211 2.709 0.00 0.00 +0.265 C ATOM 7 O LIG 1 2.158 2.926 3.438 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.575 1.258 3.150 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.590 0.205 0.429 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -1.624 -0.671 0.893 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -0.960 -0.422 2.178 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -0.197 -1.716 2.485 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -0.948 -2.777 1.694 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -1.385 -2.036 0.431 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -2.903 1.205 1.080 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -2.078 -3.226 2.439 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -2.741 -2.512 2.460 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.253 -0.108 -0.921 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -7.765 -1.999 0.594 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -6.443 -1.718 -0.009 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -5.879 -2.602 -0.840 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -4.675 -2.045 -1.224 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -4.518 -0.838 -0.615 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -5.621 -0.583 0.165 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -3.514 1.186 -1.739 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -2.200 1.924 -2.037 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -4.217 0.887 -3.071 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 2.827 1.652 0.539 0.00 0.00 -0.016 A ATOM 29 C LIG 1 3.891 1.176 1.322 0.00 0.00 +0.007 A ATOM 30 C LIG 1 5.050 0.660 0.729 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.180 0.602 -0.662 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.124 1.068 -1.452 0.00 0.00 +0.009 A ATOM 33 C LIG 1 2.966 1.584 -0.861 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 6.392 0.052 -1.268 0.00 0.00 +0.042 A ATOM 35 C LIG 1 6.983 -1.196 -1.123 0.00 0.00 +0.053 A ATOM 36 C LIG 1 6.487 -2.335 -0.304 0.00 0.00 +0.067 C ATOM 37 N LIG 1 8.159 -1.375 -1.838 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 8.444 -0.279 -2.503 0.00 0.00 +0.156 A ATOM 39 S LIG 1 7.342 1.018 -2.329 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7