REMARK Name = BDB033867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.532 -1.005 -0.875 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.797 -0.669 -0.809 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.284 -0.346 -1.642 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.210 -1.239 0.128 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.488 -0.483 0.459 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.005 -0.637 0.244 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.721 -0.809 1.405 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.237 -0.906 2.288 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.518 -0.589 -0.872 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.150 -1.070 1.412 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.485 -2.558 1.313 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -4.552 -3.575 1.584 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.914 -4.922 1.487 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.212 -5.274 1.124 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.152 -4.281 0.861 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.793 -2.935 0.955 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.755 -0.385 2.632 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -6.268 0.918 2.507 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -6.800 1.588 3.611 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.815 0.970 4.859 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.299 -0.317 5.005 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.767 -0.988 3.902 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -1.136 0.859 1.124 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -1.421 2.083 0.242 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -0.931 3.370 0.910 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -1.010 4.561 -0.044 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -0.429 5.746 0.585 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -0.456 6.518 -0.079 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 0.567 5.577 0.749 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.151 -0.940 -2.287 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 1.681 1.484 -2.351 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.078 0.180 -2.165 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.872 0.025 -1.544 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 0.650 1.780 -2.952 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 2.600 2.551 -1.723 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 2.941 3.398 0.583 0.00 0.00 +0.213 C ATOM 37 N LIG 1 2.622 2.366 -0.269 0.00 0.00 -0.304 N ATOM 38 H LIG 1 2.728 1.417 0.081 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.077 4.557 0.206 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 3.493 4.074 2.949 0.00 0.00 +0.013 C ATOM 41 C LIG 1 3.102 2.939 2.019 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 4.003 2.603 -2.353 0.00 0.00 +0.094 C BRANCH 42 43 ATOM 43 C LIG 1 4.907 1.450 -1.995 0.00 0.00 +0.082 A ATOM 44 S LIG 1 6.489 1.377 -2.662 0.00 0.00 -0.072 S ATOM 45 C LIG 1 6.754 -0.137 -1.889 0.00 0.00 +0.039 A ATOM 46 C LIG 1 5.617 -0.477 -1.154 0.00 0.00 +0.080 A ATOM 47 C LIG 1 5.595 -1.692 -0.444 0.00 0.00 +0.049 A ATOM 48 C LIG 1 6.714 -2.526 -0.485 0.00 0.00 +0.043 A ATOM 49 C LIG 1 7.845 -2.173 -1.216 0.00 0.00 +0.021 A ATOM 50 CL LIG 1 6.694 -4.014 0.383 0.00 0.00 -0.083 Cl ATOM 51 C LIG 1 7.884 -0.970 -1.931 0.00 0.00 +0.018 A ATOM 52 N LIG 1 4.581 0.442 -1.210 0.00 0.00 -0.244 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 53 ATOM 53 C LIG 1 1.903 -2.247 -2.627 0.00 0.00 +0.015 C ATOM 54 C LIG 1 0.923 -3.426 -2.692 0.00 0.00 +0.010 C BRANCH 53 55 ATOM 55 C LIG 1 2.685 -2.098 -3.952 0.00 0.00 +0.002 C ATOM 56 C LIG 1 3.520 -3.318 -4.317 0.00 0.00 +0.004 C ENDBRANCH 53 55 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 19