REMARK Name = BDB043326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.423 -0.019 1.540 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.483 1.298 2.203 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.753 2.227 2.506 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.122 1.224 2.103 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.471 2.178 2.541 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.530 0.542 1.480 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.375 0.651 -0.055 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.532 1.425 -0.733 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.582 2.913 -0.341 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.464 3.742 -0.979 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.440 3.570 -2.496 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.347 2.100 -2.896 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.468 1.277 -2.266 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.667 -0.916 1.997 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.654 -0.937 3.441 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.300 -0.073 3.740 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.949 -1.662 1.530 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.841 -3.015 1.992 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.455 -2.958 2.890 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.258 -1.064 2.084 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.827 -3.105 1.915 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.582 -1.646 1.531 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.717 -1.457 0.020 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.794 0.443 0.861 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.272 1.249 1.256 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.121 0.029 -0.400 0.00 0.00 +0.218 C ATOM 27 O LIG 1 0.482 -0.765 -1.073 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.351 0.649 -0.933 0.00 0.00 +0.091 C ATOM 29 C LIG 1 3.695 0.356 -0.277 0.00 0.00 +0.091 C ATOM 30 C LIG 1 3.380 -0.201 -1.650 0.00 0.00 +0.018 C BRANCH 29 31 ATOM 31 C LIG 1 4.657 1.470 -0.072 0.00 0.00 +0.220 C ATOM 32 N LIG 1 5.934 1.129 0.331 0.00 0.00 -0.297 N ATOM 33 C LIG 1 6.441 -0.238 0.463 0.00 0.00 +0.136 C ATOM 34 C LIG 1 7.969 -0.280 0.357 0.00 0.00 +0.179 C ATOM 35 O LIG 1 8.635 0.557 1.315 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 7.891 1.718 1.702 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.890 2.190 0.645 0.00 0.00 +0.136 C ATOM 38 O LIG 1 4.281 2.626 -0.228 0.00 0.00 -0.275 OA ENDBRANCH 29 31 BRANCH 30 39 ATOM 39 C LIG 1 3.954 0.328 -2.933 0.00 0.00 +0.040 C BRANCH 39 40 ATOM 40 C LIG 1 5.327 -0.231 -3.208 0.00 0.00 -0.047 A ATOM 41 C LIG 1 5.501 -1.591 -3.514 0.00 0.00 +0.003 A ATOM 42 C LIG 1 6.772 -2.097 -3.791 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.880 -1.250 -3.777 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.715 0.104 -3.493 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.446 0.610 -3.205 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.085 -0.960 2.705 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 0.297 -2.325 2.244 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -0.714 -3.189 1.855 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -0.195 -4.333 1.472 0.00 0.00 +0.156 A ATOM 50 S LIG 1 1.512 -4.454 1.556 0.00 0.00 -0.084 S ATOM 51 C LIG 1 1.573 -2.846 2.147 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17