REMARK Name = BDB045635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.112 2.005 0.661 0.00 0.00 +0.164 A ATOM 2 S LIG 1 0.963 0.780 0.090 0.00 0.00 -0.052 S ATOM 3 C LIG 1 2.218 1.384 1.090 0.00 0.00 +0.041 A ATOM 4 C LIG 1 1.749 2.500 1.755 0.00 0.00 +0.129 A ATOM 5 N LIG 1 0.440 2.859 1.497 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.545 0.762 1.123 0.00 0.00 -0.010 A ATOM 7 C LIG 1 4.695 1.560 1.154 0.00 0.00 +0.011 A ATOM 8 C LIG 1 5.970 0.982 1.197 0.00 0.00 +0.024 A ATOM 9 C LIG 1 6.124 -0.409 1.212 0.00 0.00 +0.034 A ATOM 10 C LIG 1 4.983 -1.208 1.190 0.00 0.00 +0.024 A ATOM 11 C LIG 1 3.707 -0.629 1.146 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 7.441 -0.912 1.261 0.00 0.00 -0.282 N ATOM 13 H LIG 1 8.175 -0.217 1.264 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 7.835 -2.237 1.211 0.00 0.00 +0.248 C ATOM 15 O LIG 1 7.116 -3.214 1.049 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 9.305 -2.454 1.329 0.00 0.00 +0.037 A ATOM 17 C LIG 1 10.098 -1.678 2.185 0.00 0.00 +0.013 A ATOM 18 C LIG 1 11.472 -1.915 2.267 0.00 0.00 +0.001 A ATOM 19 C LIG 1 12.054 -2.929 1.505 0.00 0.00 +0.000 A ATOM 20 C LIG 1 11.264 -3.716 0.666 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.891 -3.484 0.582 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 22 ATOM 22 N LIG 1 -1.389 2.174 0.241 0.00 0.00 -0.279 N ATOM 23 H LIG 1 -1.840 2.955 0.702 0.00 0.00 +0.155 HD BRANCH 22 29 ATOM 24 C LIG 1 -4.451 0.483 -0.838 0.00 0.00 +0.127 A ATOM 25 N LIG 1 -4.164 -0.795 -0.548 0.00 0.00 -0.218 NA ATOM 26 C LIG 1 -2.969 -1.058 0.005 0.00 0.00 +0.130 A ATOM 27 C LIG 1 -2.667 -2.480 0.357 0.00 0.00 +0.088 C ATOM 28 N LIG 1 -2.043 -0.136 0.306 0.00 0.00 -0.217 NA ATOM 29 C LIG 1 -2.322 1.138 0.000 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -3.527 1.483 -0.588 0.00 0.00 +0.087 A BRANCH 24 34 ATOM 31 N LIG 1 -8.582 0.938 -1.806 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 -7.736 0.040 -2.619 0.00 0.00 +0.103 C ATOM 33 C LIG 1 -6.450 -0.385 -1.871 0.00 0.00 +0.122 C ATOM 34 N LIG 1 -5.681 0.809 -1.447 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -6.506 1.729 -0.632 0.00 0.00 +0.122 C ATOM 36 C LIG 1 -7.798 2.117 -1.393 0.00 0.00 +0.103 C BRANCH 31 38 ATOM 37 C LIG 1 -9.784 2.053 -3.763 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -9.854 1.278 -2.450 0.00 0.00 +0.081 C ENDBRANCH 31 38 ENDBRANCH 24 34 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 7