REMARK Name = BDB050555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.633 -2.077 1.306 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.846 -1.593 1.283 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.795 -2.569 1.042 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.517 -3.345 0.455 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.172 -0.442 1.583 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.198 -2.191 0.906 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 3.378 -1.781 -0.568 0.00 0.00 +0.233 C ATOM 8 N LIG 1 3.666 -0.441 -0.752 0.00 0.00 -0.313 N ATOM 9 H LIG 1 3.339 0.175 -0.008 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.219 -2.582 -1.489 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 3.704 0.133 -2.087 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 C LIG 1 4.896 -0.359 -2.918 0.00 0.00 +0.054 C BRANCH 12 13 ATOM 13 C LIG 1 4.954 0.307 -4.271 0.00 0.00 -0.046 A ATOM 14 C LIG 1 4.113 -0.124 -5.307 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.158 0.494 -6.558 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.044 1.545 -6.787 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.880 1.987 -5.761 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.835 1.372 -4.508 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 4.126 -3.371 1.224 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C LIG 1 4.016 -3.902 2.660 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C LIG 1 4.300 -2.888 3.772 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C LIG 1 5.712 -2.306 3.714 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 N LIG 1 5.935 -1.420 4.852 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 5.844 -1.946 5.722 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 6.893 -1.069 4.831 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 -1.680 -0.006 0.353 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -1.565 -0.948 1.357 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.803 -0.621 2.288 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.060 -0.049 -0.708 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.735 1.083 0.635 0.00 0.00 +0.163 C BRANCH 30 32 ATOM 31 C LIG 1 -1.763 3.350 0.573 0.00 0.00 +0.213 C ATOM 32 N LIG 1 -2.322 2.282 -0.094 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -2.014 2.119 -1.047 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -1.778 3.458 1.794 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 -0.588 5.569 0.393 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -1.153 4.378 -0.360 0.00 0.00 +0.092 C ENDBRANCH 31 36 ENDBRANCH 30 32 BRANCH 30 37 ATOM 37 C LIG 1 -4.100 0.556 0.160 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -5.335 1.374 0.481 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -5.349 2.430 1.403 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -6.531 3.139 1.690 0.00 0.00 -0.018 A ATOM 41 C LIG 1 -7.733 2.780 1.044 0.00 0.00 -0.018 A ATOM 42 C LIG 1 -8.910 3.490 1.334 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -8.902 4.543 2.250 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -7.716 4.899 2.887 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -7.721 1.721 0.127 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -6.539 4.201 2.609 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -6.540 1.027 -0.147 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -1.032 -3.221 0.331 0.00 0.00 +0.015 C ATOM 49 C LIG 1 -2.481 -3.666 0.584 0.00 0.00 +0.010 C BRANCH 48 50 ATOM 50 C LIG 1 -0.804 -2.914 -1.162 0.00 0.00 +0.002 C ATOM 51 C LIG 1 -0.714 -4.173 -2.017 0.00 0.00 +0.004 C ENDBRANCH 48 50 ENDBRANCH 1 48 TORSDOF 19