REMARK Name = BDB043139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.412 0.238 -1.175 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.712 0.244 -0.250 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.386 0.587 -0.145 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.005 0.881 0.753 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -4.186 -0.270 -1.263 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.550 0.498 1.018 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -6.279 2.078 0.299 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -5.909 0.797 0.580 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -6.359 0.122 -0.027 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.660 3.073 0.639 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -7.419 2.050 -0.425 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -9.279 2.824 -1.664 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -8.030 3.279 -0.894 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.105 4.026 -1.860 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.473 4.163 0.277 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -4.535 -0.747 1.918 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -3.176 -1.053 2.501 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -2.411 -2.116 2.000 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -1.133 -2.366 2.501 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -0.609 -1.558 3.507 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.364 -0.504 4.018 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.643 -0.253 3.521 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.029 0.277 -0.499 0.00 0.00 +0.234 C ATOM 24 N LIG 1 0.954 -0.431 -1.150 0.00 0.00 -0.308 N ATOM 25 H LIG 1 0.742 -0.835 -2.056 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.186 0.926 0.525 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.359 -0.361 -0.748 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 3.136 -1.549 -1.357 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 2.851 -2.907 -0.671 0.00 0.00 -0.009 C ATOM 30 C LIG 1 1.425 -3.432 -0.928 0.00 0.00 +0.003 C ATOM 31 C LIG 1 1.284 -4.950 -0.787 0.00 0.00 +0.000 C ATOM 32 C LIG 1 2.319 -5.535 0.160 0.00 0.00 +0.000 C ATOM 33 C LIG 1 3.742 -5.264 -0.327 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.884 -3.956 -1.110 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 2.950 1.025 -1.153 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 O LIG 1 2.897 1.167 -2.588 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 3.450 1.938 -2.815 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 4.388 1.308 -0.677 0.00 0.00 +0.034 C BRANCH 38 39 ATOM 39 C LIG 1 4.580 1.303 0.844 0.00 0.00 +0.014 C BRANCH 39 40 ATOM 40 C LIG 1 5.147 -0.017 1.370 0.00 0.00 +0.076 C BRANCH 40 41 ATOM 41 S LIG 1 5.380 0.030 3.179 0.00 0.00 -0.106 S BRANCH 41 42 ATOM 42 C LIG 1 6.867 1.009 3.318 0.00 0.00 +0.097 A ATOM 43 N LIG 1 7.642 1.173 2.223 0.00 0.00 -0.249 NA ATOM 44 C LIG 1 8.772 1.901 2.369 0.00 0.00 +0.112 A ATOM 45 C LIG 1 9.168 2.480 3.562 0.00 0.00 +0.020 A ATOM 46 C LIG 1 8.360 2.302 4.676 0.00 0.00 +0.004 A ATOM 47 C LIG 1 7.192 1.552 4.557 0.00 0.00 +0.035 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 -1.448 1.223 -2.357 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.881 0.646 -3.613 0.00 0.00 +0.038 A ATOM 50 N LIG 1 0.424 0.809 -4.014 0.00 0.00 -0.348 N ATOM 51 H LIG 1 1.170 1.273 -3.503 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 0.584 0.118 -5.182 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -0.534 -0.453 -5.562 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -1.456 -0.123 -4.603 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20