REMARK Name = BDB059496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.116 -3.220 -0.831 0.00 0.00 +0.074 A ATOM 2 S LIG 1 0.323 -3.658 -1.660 0.00 0.00 -0.088 S ATOM 3 C LIG 1 1.219 -2.448 -0.883 0.00 0.00 -0.003 A ATOM 4 C LIG 1 2.672 -2.221 -1.142 0.00 0.00 +0.062 C ATOM 5 C LIG 1 3.270 -1.435 0.034 0.00 0.00 +0.113 C ATOM 6 N LIG 1 2.424 -0.289 0.426 0.00 0.00 -0.293 N ATOM 7 C LIG 1 1.052 -0.602 0.843 0.00 0.00 +0.144 C ATOM 8 C LIG 1 2.956 0.883 0.972 0.00 0.00 +0.247 C ATOM 9 O LIG 1 2.341 1.601 1.760 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.471 -1.702 0.004 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -0.888 -2.152 0.024 0.00 0.00 +0.026 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 4.320 1.298 0.576 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.250 1.604 1.570 0.00 0.00 +0.015 A ATOM 14 C LIG 1 6.537 2.010 1.208 0.00 0.00 +0.024 A ATOM 15 C LIG 1 6.910 2.125 -0.141 0.00 0.00 +0.030 A ATOM 16 C LIG 1 5.947 1.852 -1.124 0.00 0.00 +0.024 A ATOM 17 C LIG 1 4.657 1.442 -0.773 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 N LIG 1 8.209 2.541 -0.494 0.00 0.00 -0.330 N ATOM 19 C LIG 1 9.410 2.335 0.267 0.00 0.00 +0.106 C ATOM 20 C LIG 1 10.178 2.696 -1.010 0.00 0.00 +0.038 C ATOM 21 C LIG 1 8.886 2.329 -1.744 0.00 0.00 +0.106 C ENDBRANCH 15 18 ENDBRANCH 8 12 BRANCH 1 23 ATOM 22 O LIG 1 -2.383 -5.061 -1.652 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 -2.339 -3.974 -1.079 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -3.490 -3.363 -0.625 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -3.460 -2.361 -0.454 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.799 -3.916 -0.901 0.00 0.00 +0.137 C BRANCH 26 27 ATOM 27 C LIG 1 -5.936 -3.186 -0.162 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -7.185 -3.833 -0.442 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -7.302 -3.863 -1.408 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -6.042 -1.690 -0.558 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -4.880 -0.864 -0.159 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -4.875 0.429 -0.879 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -5.476 1.587 -0.123 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -5.144 1.726 1.236 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -5.592 2.830 1.962 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -6.387 3.790 1.337 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.726 3.653 -0.010 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.302 0.635 1.839 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -6.266 2.558 -0.743 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -4.825 -0.715 1.320 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 23 TORSDOF 8