REMARK Name = BDB043138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.306 -1.061 0.142 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.201 0.194 0.074 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.323 0.068 -0.722 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.588 -0.864 -1.005 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.956 1.226 0.703 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.333 1.132 -0.819 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.937 1.187 -2.245 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.965 0.134 -2.733 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.415 0.494 -2.354 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.336 -0.717 -2.205 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.010 -1.790 -3.232 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.581 -2.310 -3.079 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.628 -1.322 -2.400 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.343 1.092 0.368 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 O LIG 1 -3.641 0.795 1.590 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -2.788 1.276 1.577 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.061 2.444 0.554 0.00 0.00 +0.109 C BRANCH 17 18 ATOM 18 S LIG 1 -6.735 2.330 1.297 0.00 0.00 -0.103 S BRANCH 18 19 ATOM 19 C LIG 1 -6.370 1.441 2.792 0.00 0.00 +0.097 A ATOM 20 N LIG 1 -6.789 0.156 2.834 0.00 0.00 -0.249 NA ATOM 21 C LIG 1 -6.511 -0.540 3.957 0.00 0.00 +0.112 A ATOM 22 C LIG 1 -5.852 -0.007 5.054 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.451 1.322 4.998 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.715 2.063 3.849 0.00 0.00 +0.035 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 1.027 -0.655 0.573 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.060 -0.226 1.492 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.993 -0.290 -0.343 0.00 0.00 +0.255 C ATOM 28 O LIG 1 1.855 -0.451 -1.553 0.00 0.00 -0.272 OA BRANCH 27 29 ATOM 29 C LIG 1 3.242 0.345 0.290 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 O LIG 1 4.392 0.180 -0.549 0.00 0.00 -0.437 OA BRANCH 30 31 ATOM 31 C LIG 1 4.870 -1.091 -0.606 0.00 0.00 +0.404 C ATOM 32 N LIG 1 5.951 -1.216 -1.463 0.00 0.00 -0.267 N ATOM 33 C LIG 1 6.382 -0.156 -2.364 0.00 0.00 +0.112 C ATOM 34 C LIG 1 7.907 -0.061 -2.452 0.00 0.00 +0.037 C ATOM 35 C LIG 1 8.612 -1.415 -2.276 0.00 0.00 +0.054 C ATOM 36 C LIG 1 7.685 -2.574 -2.634 0.00 0.00 +0.037 C ATOM 37 C LIG 1 6.461 -2.557 -1.719 0.00 0.00 +0.112 C ATOM 38 O LIG 1 4.407 -2.021 0.045 0.00 0.00 -0.226 OA BRANCH 35 39 ATOM 39 N LIG 1 9.836 -1.455 -3.078 0.00 0.00 -0.327 NA ATOM 40 H LIG 1 10.323 -2.337 -2.921 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 10.473 -0.721 -2.769 0.00 0.00 +0.118 HD ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 2.975 1.847 0.469 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 3.848 2.452 1.546 0.00 0.00 -0.043 A ATOM 44 C LIG 1 3.342 2.654 2.838 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.153 3.196 3.837 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.473 3.540 3.555 0.00 0.00 +0.000 A ATOM 47 C LIG 1 5.985 3.344 2.273 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.177 2.800 1.273 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 -0.922 -2.138 1.049 0.00 0.00 +0.100 C BRANCH 49 51 ATOM 50 C LIG 1 0.731 -2.751 3.205 0.00 0.00 +0.084 C ATOM 51 S LIG 1 -0.777 -1.808 2.850 0.00 0.00 -0.162 S ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 18