REMARK Name = BDB054993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.928 -3.915 -1.501 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -1.848 -3.180 -2.006 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.115 -1.911 -2.552 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.414 -1.380 -2.579 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.474 -2.157 -2.098 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.232 -3.421 -1.566 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.749 -5.172 -0.987 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.559 -5.113 0.437 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -2.934 -6.463 2.536 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -3.159 -6.380 1.037 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.453 -3.756 -2.035 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.568 -2.767 -1.760 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.002 -2.304 -2.545 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 0.989 -2.490 -0.478 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.593 -3.076 0.522 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.011 -1.419 -0.362 0.00 0.00 +0.037 A ATOM 17 C LIG 1 1.961 -0.272 -1.156 0.00 0.00 +0.013 A ATOM 18 C LIG 1 2.948 0.714 -1.033 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.007 0.578 -0.117 0.00 0.00 -0.041 A ATOM 20 C LIG 1 4.024 -0.582 0.684 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.035 -1.565 0.573 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 5.122 1.631 0.025 0.00 0.00 -0.003 C ATOM 23 C LIG 1 5.192 2.154 1.490 0.00 0.00 +0.015 C ATOM 24 C LIG 1 6.341 3.163 1.667 0.00 0.00 -0.010 C ATOM 25 C LIG 1 7.671 2.483 1.304 0.00 0.00 +0.007 C ATOM 26 C LIG 1 7.641 2.009 -0.158 0.00 0.00 -0.010 C ATOM 27 C LIG 1 7.406 3.215 -1.077 0.00 0.00 +0.007 C ATOM 28 C LIG 1 6.074 3.891 -0.721 0.00 0.00 -0.010 C ATOM 29 C LIG 1 6.114 4.363 0.739 0.00 0.00 +0.007 C ATOM 30 C LIG 1 6.497 0.996 -0.339 0.00 0.00 +0.015 C ATOM 31 C LIG 1 4.932 2.876 -0.896 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 32 ATOM 32 C LIG 1 -3.657 0.010 -3.119 0.00 0.00 +0.049 C BRANCH 32 33 ATOM 33 C LIG 1 -4.125 1.007 -2.039 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 -4.614 2.236 -2.784 0.00 0.00 +0.308 C ATOM 35 O LIG 1 -3.884 3.051 -3.329 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.961 2.340 -2.835 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -6.449 1.634 -2.373 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 -2.996 1.384 -1.051 0.00 0.00 +0.018 C BRANCH 38 39 ATOM 39 C LIG 1 -3.453 1.737 0.384 0.00 0.00 -0.010 C ATOM 40 C LIG 1 -4.360 2.974 0.449 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -4.894 3.179 1.862 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -5.712 1.985 2.358 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -5.506 0.716 1.534 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -4.048 0.523 1.131 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 13