REMARK Name = BDB007617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.860 -0.201 -1.966 0.00 0.00 +0.244 C ATOM 2 N LIG 1 1.430 -1.449 -2.092 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.024 -2.242 -1.616 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.357 0.818 -2.429 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -2.788 0.122 0.328 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.847 1.161 0.279 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -0.675 1.052 -0.477 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -0.399 -0.124 -1.176 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.313 -1.179 -1.122 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -2.486 -1.057 -0.362 0.00 0.00 +0.023 A BRANCH 5 11 ATOM 11 N LIG 1 -3.902 0.280 1.152 0.00 0.00 -0.341 N ATOM 12 H LIG 1 -4.119 1.260 1.318 0.00 0.00 +0.146 HD BRANCH 11 16 ATOM 13 N LIG 1 -7.952 -0.916 0.983 0.00 0.00 -0.181 NA ATOM 14 C LIG 1 -7.219 -1.197 2.227 0.00 0.00 +0.111 C ATOM 15 C LIG 1 -5.945 -0.369 2.300 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -5.091 -0.571 1.043 0.00 0.00 +0.073 C ATOM 17 C LIG 1 -5.909 -0.202 -0.198 0.00 0.00 +0.039 C ATOM 18 C LIG 1 -7.185 -1.028 -0.268 0.00 0.00 +0.111 C BRANCH 13 20 ATOM 19 C LIG 1 -8.964 1.572 1.129 0.00 0.00 +0.215 C ATOM 20 S LIG 1 -9.441 -0.139 1.015 0.00 0.00 +0.029 S ATOM 21 O LIG 1 -10.111 -0.491 2.249 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 -10.082 -0.332 -0.268 0.00 0.00 -0.158 OA ENDBRANCH 13 20 ENDBRANCH 11 16 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 2 23 ATOM 23 C LIG 1 2.618 -1.679 -2.896 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 3.887 -0.940 -2.440 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 5.000 -1.432 -3.206 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 5.789 -1.181 -2.680 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 4.197 -1.156 -0.943 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 5.532 -0.625 -0.569 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 5.538 0.857 -0.593 0.00 0.00 +0.120 C ATOM 30 C LIG 1 6.798 1.474 -0.020 0.00 0.00 -0.030 A ATOM 31 C LIG 1 7.642 0.742 0.833 0.00 0.00 -0.042 A ATOM 32 C LIG 1 8.786 1.347 1.370 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.078 2.680 1.083 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.234 3.415 0.255 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.347 -0.708 1.114 0.00 0.00 +0.051 C ATOM 36 C LIG 1 7.098 2.817 -0.292 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.898 -1.085 0.783 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9