REMARK Name = BDB043713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.172 -0.926 -1.754 0.00 0.00 +0.269 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.962 -0.494 -0.819 0.00 0.00 +0.245 C ATOM 3 N LIG 1 -1.961 0.242 -1.415 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.006 0.268 -2.429 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.017 -0.828 0.367 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.191 0.639 -0.718 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.613 2.019 -1.276 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.589 2.804 -0.371 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.903 3.351 0.901 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.541 4.828 0.785 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.771 5.700 0.533 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.853 5.000 -0.289 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.262 3.924 -1.192 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.323 -0.416 -0.905 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.270 -0.928 -2.250 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.671 -1.702 -2.193 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.271 -1.598 0.099 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.139 -2.419 -0.203 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.397 -2.062 0.334 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.531 -2.474 -0.019 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.765 -3.421 1.179 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -7.107 -4.140 1.008 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.655 -4.454 1.366 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 1.441 -0.868 -1.024 0.00 0.00 -0.294 N ATOM 25 H LIG 1 1.899 -1.755 -0.833 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.110 0.318 -0.873 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.660 1.392 -1.272 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.448 0.228 -0.129 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.330 1.311 -0.670 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 3.770 2.163 -0.809 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.049 0.982 -2.150 0.00 0.00 +0.098 S ATOM 32 O LIG 1 5.174 2.252 -2.823 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.378 -0.143 -2.754 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.573 0.502 -1.653 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.708 -0.814 -0.977 0.00 0.00 +0.138 C ATOM 36 C LIG 1 8.189 -1.206 -0.916 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.967 -0.208 -0.237 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 8.865 1.052 -0.920 0.00 0.00 +0.177 C ATOM 39 C LIG 1 7.412 1.536 -0.986 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.186 0.446 1.368 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 4.348 -0.009 2.221 0.00 0.00 -0.045 A ATOM 42 C LIG 1 5.388 0.874 2.537 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.482 0.439 3.284 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.546 -0.882 3.725 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.514 -1.768 3.422 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.419 -1.335 2.672 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 -0.058 -2.355 -2.226 0.00 0.00 +0.337 C ATOM 48 O LIG 1 0.706 -3.288 -1.995 0.00 0.00 -0.248 OA BRANCH 47 50 ATOM 49 C LIG 1 -1.523 -3.769 -3.384 0.00 0.00 +0.280 C ATOM 50 O LIG 1 -1.211 -2.444 -2.949 0.00 0.00 -0.466 OA ENDBRANCH 47 50 ENDBRANCH 1 47 TORSDOF 19