REMARK Name = BDB034055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.129 -1.735 1.161 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.857 -0.379 1.310 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.636 0.002 0.243 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.786 -0.650 -0.509 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.722 0.315 2.320 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.399 1.249 0.257 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.902 0.914 0.312 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.370 0.113 -0.718 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.773 -0.058 -1.515 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.638 1.364 1.186 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.804 -0.190 -0.849 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -6.586 1.100 -1.213 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -7.740 1.344 -0.878 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -5.952 1.934 -2.103 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -6.518 2.707 -2.434 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -5.273 1.558 -2.748 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -6.356 -0.937 0.379 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -7.301 -2.107 0.032 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -8.624 -1.636 -0.574 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -7.576 -2.946 1.285 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.065 2.106 -0.974 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -0.588 2.506 -1.082 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -0.121 3.426 0.051 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 1.353 3.822 -0.067 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 1.619 4.578 -1.287 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 2.570 4.946 -1.250 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 0.996 5.386 -1.329 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 0.936 -1.687 2.164 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.808 -0.991 2.893 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.170 -2.255 1.954 0.00 0.00 +0.234 C ATOM 31 O LIG 1 2.409 -2.992 0.995 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.226 -1.958 3.040 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 4.419 -2.750 2.741 0.00 0.00 -0.306 N ATOM 34 H LIG 1 4.473 -3.163 1.813 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.370 -3.034 3.677 0.00 0.00 +0.326 C ATOM 36 O LIG 1 5.348 -2.644 4.835 0.00 0.00 -0.280 OA ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 3.522 -0.460 3.203 0.00 0.00 +0.094 C BRANCH 37 38 ATOM 38 C LIG 1 4.123 0.145 1.972 0.00 0.00 +0.082 A ATOM 39 S LIG 1 5.789 0.572 1.953 0.00 0.00 -0.072 S ATOM 40 C LIG 1 5.649 1.033 0.303 0.00 0.00 +0.039 A ATOM 41 C LIG 1 4.325 0.874 -0.104 0.00 0.00 +0.078 A ATOM 42 C LIG 1 4.000 1.171 -1.444 0.00 0.00 +0.029 A ATOM 43 C LIG 1 4.990 1.624 -2.325 0.00 0.00 +0.006 A ATOM 44 C LIG 1 6.314 1.792 -1.902 0.00 0.00 -0.044 A ATOM 45 C LIG 1 6.649 1.500 -0.566 0.00 0.00 +0.021 A ATOM 46 N LIG 1 3.456 0.394 0.866 0.00 0.00 -0.244 NA BRANCH 44 47 ATOM 47 C LIG 1 7.366 2.267 -2.892 0.00 0.00 +0.013 C ATOM 48 C LIG 1 8.035 3.568 -2.433 0.00 0.00 +0.012 C ATOM 49 C LIG 1 8.414 1.180 -3.152 0.00 0.00 +0.012 C ENDBRANCH 44 47 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 50 ATOM 50 C LIG 1 -1.002 -3.003 1.360 0.00 0.00 +0.015 C ATOM 51 C LIG 1 -2.358 -2.741 2.026 0.00 0.00 +0.010 C BRANCH 50 53 ATOM 52 C LIG 1 -1.842 -3.210 -1.098 0.00 0.00 +0.004 C ATOM 53 C LIG 1 -1.146 -3.862 0.086 0.00 0.00 +0.002 C ENDBRANCH 50 53 ENDBRANCH 1 50 TORSDOF 20