REMARK Name = BDB033955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.043 1.629 -1.642 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.971 2.755 -2.569 0.00 0.00 +0.213 C ATOM 3 N LIG 1 1.232 2.329 -1.494 0.00 0.00 -0.304 N ATOM 4 H LIG 1 1.549 2.501 -0.545 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.611 2.588 -3.729 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 4.075 3.883 -3.369 0.00 0.00 +0.013 C ATOM 7 C LIG 1 3.257 3.446 -2.168 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -0.818 1.782 -0.317 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.181 1.593 -0.411 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -2.551 1.158 -1.247 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.246 2.098 0.727 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.096 1.621 0.742 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -3.097 0.280 1.506 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -3.934 -0.770 0.807 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -5.324 -0.789 0.985 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.111 -1.740 0.335 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.518 -2.682 -0.503 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.138 -2.672 -0.688 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.349 -1.720 -0.038 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -2.855 2.821 1.696 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -4.014 3.108 2.550 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -4.765 3.492 1.979 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -3.754 3.848 3.203 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.122 0.166 -2.070 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 0.800 -0.668 -1.026 0.00 0.00 +0.081 A ATOM 26 S LIG 1 2.503 -0.890 -1.032 0.00 0.00 -0.072 S ATOM 27 C LIG 1 2.379 -1.812 0.410 0.00 0.00 +0.042 A ATOM 28 C LIG 1 1.049 -1.922 0.782 0.00 0.00 +0.053 A ATOM 29 C LIG 1 0.509 -2.638 1.969 0.00 0.00 +0.067 C ATOM 30 N LIG 1 0.154 -1.279 -0.059 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 3.581 -2.326 1.058 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.326 -3.358 0.470 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.457 -3.867 1.113 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.854 -3.343 2.343 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.121 -2.316 2.934 0.00 0.00 +0.001 A ATOM 36 C LIG 1 3.984 -1.813 2.297 0.00 0.00 +0.009 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11