REMARK Name = BDB056995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.972 0.777 -1.207 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.227 1.450 -0.845 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.494 0.911 -0.724 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -4.434 1.628 -0.373 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.014 2.884 -0.717 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.892 3.148 -1.716 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.004 1.918 -1.583 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.717 -0.808 -0.422 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.021 -0.815 -1.386 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.339 -0.010 -0.039 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.715 0.085 1.129 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.526 -1.533 0.530 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.209 0.635 1.212 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.043 0.971 1.911 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.857 0.263 1.696 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.817 -0.799 0.782 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.981 -1.132 0.078 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.167 -0.423 0.295 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.045 -0.473 2.291 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.691 0.913 1.884 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.456 1.364 1.436 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.544 3.049 1.106 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.190 3.042 1.573 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.680 1.885 1.954 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 -1.391 3.210 -3.054 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.245 2.742 -3.080 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.683 -0.616 -0.953 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -5.090 -1.039 -1.494 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -5.421 -0.251 -2.778 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -5.060 -2.539 -1.871 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -6.226 -0.840 -0.472 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.369 -1.263 0.315 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.658 -0.806 1.179 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.477 -2.302 0.437 0.00 0.00 +0.239 C ATOM 35 O LIG 1 -1.960 -2.874 -0.518 0.00 0.00 -0.273 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.177 -2.660 1.892 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 O LIG 1 -2.272 -1.523 2.744 0.00 0.00 -0.386 OA ATOM 38 H LIG 1 -1.639 -0.862 2.382 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10