REMARK Name = BDB033982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.692 0.156 -0.868 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.657 0.357 -1.028 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.086 0.344 -1.946 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.199 0.019 0.249 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.583 0.339 0.107 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.842 -0.396 -0.382 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.508 -1.106 0.590 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.309 -0.886 1.557 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.205 -0.335 -1.558 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.835 -1.646 0.346 0.00 0.00 +0.150 C BRANCH 10 11 ATOM 11 C LIG 1 -5.788 -0.572 0.814 0.00 0.00 +0.060 C ATOM 12 N LIG 1 -5.994 -0.261 2.163 0.00 0.00 -0.265 N ATOM 13 H LIG 1 -6.065 -1.083 2.768 0.00 0.00 +0.168 HD ATOM 14 N LIG 1 -7.032 0.718 2.240 0.00 0.00 -0.161 NA ATOM 15 H LIG 1 -7.881 0.295 2.638 0.00 0.00 +0.168 HD ATOM 16 N LIG 1 -7.302 1.051 0.878 0.00 0.00 -0.256 N ATOM 17 C LIG 1 -6.526 0.257 0.067 0.00 0.00 +0.111 C BRANCH 16 18 ATOM 18 C LIG 1 -7.881 2.339 0.523 0.00 0.00 +0.140 C BRANCH 18 19 ATOM 19 C LIG 1 -6.916 3.507 0.816 0.00 0.00 +0.098 C BRANCH 19 20 ATOM 20 N LIG 1 -7.466 4.821 0.453 0.00 0.00 -0.328 NA ATOM 21 H LIG 1 -8.409 4.918 0.835 0.00 0.00 +0.118 HD ATOM 22 H LIG 1 -7.557 4.888 -0.562 0.00 0.00 +0.118 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -5.067 -2.981 1.051 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -6.354 -3.553 1.043 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -6.609 -4.765 1.687 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.579 -5.436 2.341 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.293 -4.902 2.338 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.037 -3.688 1.693 0.00 0.00 +0.006 A ENDBRANCH 10 23 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 -1.897 1.780 0.535 0.00 0.00 +0.032 C BRANCH 29 30 ATOM 30 C LIG 1 -2.635 1.880 1.873 0.00 0.00 +0.003 C BRANCH 30 31 ATOM 31 C LIG 1 -2.840 3.344 2.279 0.00 0.00 +0.015 C BRANCH 31 32 ATOM 32 C LIG 1 -3.691 3.517 3.541 0.00 0.00 +0.077 C BRANCH 32 33 ATOM 33 N LIG 1 -3.061 2.961 4.737 0.00 0.00 -0.330 NA ATOM 34 H LIG 1 -2.099 3.290 4.806 0.00 0.00 +0.118 HD ATOM 35 H LIG 1 -3.011 1.946 4.664 0.00 0.00 +0.118 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 2 5 BRANCH 1 36 ATOM 36 C LIG 1 1.536 0.242 -2.164 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 1.204 -0.731 -3.324 0.00 0.00 +0.023 C ATOM 38 C LIG 1 0.394 -0.043 -4.441 0.00 0.00 +0.034 C ATOM 39 C LIG 1 0.140 -1.023 -5.587 0.00 0.00 +0.160 C ATOM 40 O LIG 1 -0.527 -2.189 -5.120 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 0.232 -2.902 -4.141 0.00 0.00 +0.160 C ATOM 42 C LIG 1 0.482 -2.026 -2.917 0.00 0.00 +0.034 C ENDBRANCH 36 37 BRANCH 36 44 ATOM 43 C LIG 1 3.743 -0.849 -1.584 0.00 0.00 +0.234 C ATOM 44 N LIG 1 2.958 0.269 -1.780 0.00 0.00 -0.302 N ATOM 45 H LIG 1 3.209 1.067 -1.204 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 3.437 -1.982 -1.944 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 5.130 -0.547 -0.987 0.00 0.00 +0.165 C BRANCH 47 49 ATOM 48 C LIG 1 6.378 -1.909 0.674 0.00 0.00 +0.213 C ATOM 49 N LIG 1 5.678 -1.816 -0.506 0.00 0.00 -0.304 N ATOM 50 H LIG 1 5.275 -2.659 -0.903 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 6.704 -0.936 1.343 0.00 0.00 -0.276 OA BRANCH 48 53 ATOM 52 C LIG 1 7.447 -3.434 2.371 0.00 0.00 +0.013 C ATOM 53 C LIG 1 6.721 -3.343 1.040 0.00 0.00 +0.092 C ENDBRANCH 48 53 ENDBRANCH 47 49 BRANCH 47 54 ATOM 54 C LIG 1 5.991 0.088 -2.086 0.00 0.00 +0.094 C BRANCH 54 55 ATOM 55 C LIG 1 7.154 0.837 -1.525 0.00 0.00 +0.082 A ATOM 56 S LIG 1 8.744 0.208 -1.661 0.00 0.00 -0.072 S ATOM 57 C LIG 1 9.360 1.601 -0.858 0.00 0.00 +0.041 A ATOM 58 C LIG 1 8.297 2.453 -0.546 0.00 0.00 +0.079 A ATOM 59 C LIG 1 8.570 3.666 0.119 0.00 0.00 +0.030 A ATOM 60 C LIG 1 9.890 4.002 0.438 0.00 0.00 +0.022 A ATOM 61 C LIG 1 10.930 3.136 0.105 0.00 0.00 +0.042 A ATOM 62 CL LIG 1 12.553 3.573 0.488 0.00 0.00 -0.084 Cl ATOM 63 C LIG 1 10.690 1.921 -0.538 0.00 0.00 +0.037 A ATOM 64 N LIG 1 7.050 2.018 -0.952 0.00 0.00 -0.244 NA ENDBRANCH 54 55 ENDBRANCH 47 54 ENDBRANCH 43 47 ENDBRANCH 36 44 ENDBRANCH 1 36 TORSDOF 21