REMARK Name = BDB017787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.079 -0.816 1.175 0.00 0.00 -0.309 N ATOM 2 H LIG 1 1.495 -1.652 0.783 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.581 -0.392 2.382 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.071 0.505 3.048 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.184 -0.339 0.607 0.00 0.00 +0.094 C BRANCH 5 6 ATOM 6 C LIG 1 -1.378 -1.062 1.269 0.00 0.00 +0.127 C BRANCH 6 8 ATOM 7 C LIG 1 -3.752 -0.503 1.641 0.00 0.00 +0.241 C ATOM 8 N LIG 1 -2.680 -0.629 0.795 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -2.869 -0.613 -0.199 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.705 -0.555 2.862 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 -5.509 -1.360 0.213 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -5.044 -0.321 0.930 0.00 0.00 +0.021 C BRANCH 12 13 ATOM 13 C LIG 1 -5.799 0.940 1.234 0.00 0.00 +0.124 C BRANCH 13 14 ATOM 14 N LIG 1 -5.494 2.019 0.276 0.00 0.00 -0.294 NA ATOM 15 C LIG 1 -6.281 1.919 -0.973 0.00 0.00 +0.113 C ATOM 16 C LIG 1 -7.531 2.814 -0.977 0.00 0.00 +0.175 C ATOM 17 O LIG 1 -7.222 4.205 -0.842 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 -6.006 4.443 -0.117 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -5.706 3.342 0.911 0.00 0.00 +0.113 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -0.152 -0.435 -0.938 0.00 0.00 +0.059 C BRANCH 20 21 ATOM 21 C LIG 1 0.035 -1.833 -1.491 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -1.066 -2.663 -1.740 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -0.882 -3.974 -2.185 0.00 0.00 +0.000 A ATOM 24 C LIG 1 0.406 -4.468 -2.389 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.508 -3.646 -2.164 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.324 -2.334 -1.725 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 2.889 -1.091 2.821 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 3.266 -2.200 1.931 0.00 0.00 -0.304 N ATOM 29 H LIG 1 3.767 -1.941 1.080 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 2.883 -3.510 1.986 0.00 0.00 +0.213 C ATOM 31 O LIG 1 3.207 -4.262 1.069 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 2.082 -3.959 3.192 0.00 0.00 +0.092 C ATOM 33 C LIG 1 1.575 -5.384 3.049 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 4.008 -0.044 2.923 0.00 0.00 +0.094 C BRANCH 34 35 ATOM 35 C LIG 1 4.251 0.656 1.615 0.00 0.00 +0.082 A ATOM 36 S LIG 1 4.444 2.359 1.566 0.00 0.00 -0.072 S ATOM 37 C LIG 1 4.572 2.299 -0.149 0.00 0.00 +0.039 A ATOM 38 C LIG 1 4.497 0.969 -0.562 0.00 0.00 +0.078 A ATOM 39 C LIG 1 4.598 0.682 -1.939 0.00 0.00 +0.029 A ATOM 40 C LIG 1 4.759 1.727 -2.860 0.00 0.00 +0.006 A ATOM 41 C LIG 1 4.820 3.058 -2.433 0.00 0.00 -0.046 A ATOM 42 C LIG 1 4.735 3.357 -1.063 0.00 0.00 +0.020 A ATOM 43 N LIG 1 4.322 0.040 0.453 0.00 0.00 -0.244 NA BRANCH 41 44 ATOM 44 C LIG 1 5.011 4.171 -3.433 0.00 0.00 +0.032 C ATOM 45 C LIG 1 6.476 4.555 -3.582 0.00 0.00 +0.009 C ENDBRANCH 41 44 ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 3 27 TORSDOF 14