REMARK Name = BDB043439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.261 -2.829 0.279 0.00 0.00 +0.269 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.334 -1.766 0.475 0.00 0.00 +0.245 C ATOM 3 N LIG 1 -1.597 -1.007 -0.655 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.859 -1.002 -1.357 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.856 -1.536 1.565 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.442 0.209 -0.598 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -1.935 1.181 -1.693 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.553 2.595 -1.711 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.212 3.419 -0.451 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.063 4.394 -0.680 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.386 5.403 -1.783 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.270 4.827 -2.890 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.116 3.316 -3.005 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.952 -0.139 -0.779 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.136 -0.802 -2.041 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.462 -1.504 -2.076 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.570 -1.000 0.350 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.299 -0.431 1.630 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.409 -0.757 1.891 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.097 -1.123 0.190 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -6.790 -1.941 1.302 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -8.309 -1.895 1.110 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.317 -3.395 1.339 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.015 -2.136 0.481 0.00 0.00 -0.294 N ATOM 25 H LIG 1 1.218 -1.865 1.435 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.034 -2.225 -0.438 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.944 -2.912 -1.452 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.298 -1.429 -0.098 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 2.966 -0.118 0.534 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 2.485 -0.175 1.430 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 2.204 1.026 -0.413 0.00 0.00 +0.098 S ATOM 32 O LIG 1 1.374 1.772 0.502 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 1.649 0.379 -1.575 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 3.497 1.981 -0.861 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 4.480 1.417 -1.824 0.00 0.00 +0.138 C ATOM 36 C LIG 1 5.368 2.546 -2.361 0.00 0.00 +0.177 C ATOM 37 O LIG 1 6.052 3.219 -1.293 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 5.108 3.792 -0.378 0.00 0.00 +0.177 C ATOM 39 C LIG 1 4.189 2.725 0.230 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.176 -2.260 0.849 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 5.582 -1.712 0.940 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.931 -0.798 1.943 0.00 0.00 +0.004 A ATOM 43 C LIG 1 7.214 -0.253 1.988 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.162 -0.621 1.035 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.830 -1.536 0.039 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.545 -2.079 -0.011 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.389 -3.976 1.267 0.00 0.00 +0.337 C ATOM 48 O LIG 1 0.421 -4.215 2.158 0.00 0.00 -0.248 OA BRANCH 47 50 ATOM 49 C LIG 1 -1.713 -5.800 1.906 0.00 0.00 +0.280 C ATOM 50 O LIG 1 -1.514 -4.704 1.012 0.00 0.00 -0.466 OA ENDBRANCH 47 50 ENDBRANCH 1 47 TORSDOF 19