REMARK Name = BDB043319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.681 2.516 -0.936 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.838 1.856 0.022 0.00 0.00 +0.218 C ATOM 3 N LIG 1 1.964 1.814 -1.043 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.879 0.914 -1.494 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.842 2.752 0.856 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 3.775 -0.533 -0.706 0.00 0.00 +0.014 C ATOM 7 C LIG 1 3.210 -0.593 0.704 0.00 0.00 +0.091 C ATOM 8 C LIG 1 3.778 0.710 0.161 0.00 0.00 +0.091 C BRANCH 7 9 ATOM 9 C LIG 1 3.904 -1.339 1.785 0.00 0.00 +0.220 C ATOM 10 N LIG 1 3.536 -2.663 1.961 0.00 0.00 -0.297 N ATOM 11 C LIG 1 2.469 -3.352 1.230 0.00 0.00 +0.136 C ATOM 12 C LIG 1 1.868 -4.480 2.072 0.00 0.00 +0.179 C ATOM 13 O LIG 1 2.826 -5.459 2.495 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 4.162 -4.957 2.628 0.00 0.00 +0.179 C ATOM 15 C LIG 1 4.235 -3.465 2.964 0.00 0.00 +0.136 C ATOM 16 O LIG 1 4.774 -0.784 2.447 0.00 0.00 -0.275 OA ENDBRANCH 7 9 BRANCH 6 17 ATOM 17 C LIG 1 5.081 -1.179 -1.082 0.00 0.00 +0.008 C BRANCH 17 19 ATOM 18 C LIG 1 5.301 0.090 -3.285 0.00 0.00 +0.007 C ATOM 19 C LIG 1 5.969 -0.270 -1.955 0.00 0.00 -0.017 C ATOM 20 C LIG 1 7.314 -0.951 -2.215 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.329 1.498 -0.363 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.535 2.036 0.026 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -1.756 2.991 -0.224 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.075 0.293 -0.294 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.688 1.192 0.362 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -2.933 1.222 1.885 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -1.803 0.603 2.736 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -2.012 0.960 4.219 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -0.927 0.355 5.105 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.835 -1.155 4.925 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.642 -1.534 3.460 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -1.720 -0.922 2.567 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -3.943 1.695 -0.422 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 -3.520 2.514 -1.528 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -2.852 2.002 -2.037 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -4.838 0.538 -0.930 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 O LIG 1 -5.033 -0.436 0.101 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -5.714 -0.108 0.713 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -6.235 0.976 -1.417 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -6.306 1.943 -2.611 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -7.770 2.282 -2.915 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -5.646 1.371 -3.865 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 0.209 3.076 -2.283 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 -0.151 2.019 -3.284 0.00 0.00 +0.051 A ATOM 45 N LIG 1 -1.435 1.481 -3.253 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 -1.537 0.549 -4.179 0.00 0.00 +0.156 A ATOM 47 S LIG 1 -0.144 0.277 -5.140 0.00 0.00 -0.084 S ATOM 48 C LIG 1 0.678 1.493 -4.257 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17