REMARK Name = BDB060592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.048 -2.372 0.872 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.339 -2.707 1.251 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -2.413 -2.169 0.534 0.00 0.00 +0.258 C ATOM 4 O LIG 1 -3.147 -2.872 -0.165 0.00 0.00 -0.271 OA ATOM 5 C LIG 1 -1.398 -4.141 1.567 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.022 -4.692 1.353 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.626 -3.704 0.378 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.629 -0.712 0.034 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.125 -0.906 0.893 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.387 -1.268 -0.148 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.348 -0.949 -1.070 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.013 0.480 -0.685 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.290 0.992 -0.328 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.420 1.730 0.482 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.037 1.581 0.362 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.500 0.694 -0.576 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.373 -0.051 -1.384 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.755 0.100 -1.263 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.105 3.598 -0.920 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.540 2.263 -0.422 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.735 1.157 -0.193 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.700 -0.157 0.350 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.087 0.840 0.251 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.890 2.069 -0.164 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.791 -4.640 2.561 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.359 -5.228 3.210 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.695 -0.666 0.797 0.00 0.00 +0.267 C BRANCH 27 28 ATOM 28 C LIG 1 -3.847 -0.455 1.830 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -5.178 -1.062 1.346 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -3.472 -1.075 3.192 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -4.076 1.054 2.053 0.00 0.00 +0.015 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 O LIG 1 -3.051 -0.092 -0.473 0.00 0.00 -0.451 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.428 1.067 -0.820 0.00 0.00 +0.312 C ATOM 34 O LIG 1 -1.691 1.729 -0.094 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.784 1.451 -2.236 0.00 0.00 +0.155 C BRANCH 35 36 ATOM 36 C LIG 1 -4.213 1.919 -2.366 0.00 0.00 -0.037 A ATOM 37 C LIG 1 -4.554 3.252 -2.101 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.886 3.670 -2.186 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.886 2.758 -2.535 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.559 1.426 -2.793 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.230 1.006 -2.704 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 11