REMARK Name = BDB045178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.539 0.728 -1.750 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.492 -0.087 -1.283 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.227 -0.896 -2.169 0.00 0.00 -0.044 A ATOM 4 C LIG 1 -0.907 -0.885 -3.532 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.130 -0.083 -4.001 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.848 0.718 -3.112 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.315 1.565 -1.000 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.001 1.748 0.382 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 1.668 0.699 1.275 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 3.649 3.060 2.666 0.00 0.00 +0.088 C ATOM 11 C LIG 1 3.922 1.816 1.928 0.00 0.00 +0.126 A ATOM 12 C LIG 1 3.150 0.835 1.342 0.00 0.00 +0.086 A ATOM 13 N LIG 1 3.972 -0.125 0.795 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.194 0.311 1.036 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.235 1.492 1.730 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 6.475 -0.289 0.673 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.699 0.298 1.030 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.910 -0.300 0.669 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.913 -1.492 -0.053 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.707 -2.087 -0.415 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.497 -1.489 -0.054 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -2.355 -1.758 -1.652 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 -3.755 -1.195 -1.985 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -4.909 -2.071 -1.468 0.00 0.00 +0.120 C ATOM 25 C LIG 1 -4.989 -1.712 0.017 0.00 0.00 +0.120 C ATOM 26 N LIG 1 -4.542 -0.318 0.063 0.00 0.00 -0.329 N ATOM 27 C LIG 1 -4.044 0.121 -1.240 0.00 0.00 +0.109 C BRANCH 26 28 ATOM 28 C LIG 1 -4.700 0.505 1.153 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -4.456 1.887 1.085 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -4.609 2.726 2.196 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -5.010 2.200 3.417 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.256 0.837 3.522 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -5.101 0.007 2.404 0.00 0.00 +0.023 A ENDBRANCH 26 28 BRANCH 24 34 ATOM 34 C LIG 1 -4.761 -3.548 -1.683 0.00 0.00 +0.310 C ATOM 35 O LIG 1 -4.892 -4.427 -0.849 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.511 -3.859 -2.970 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -4.473 -4.840 -2.980 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10