REMARK Name = BDB034053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.227 -1.899 -1.239 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.102 -1.154 -0.923 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.062 -1.913 -0.279 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.730 -2.721 0.234 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.299 0.022 -1.235 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.225 -1.255 0.310 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -1.853 -0.880 1.762 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.627 0.119 2.313 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.533 0.281 1.891 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.961 -1.456 2.386 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.546 0.407 3.744 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.564 -0.526 4.428 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -4.605 -0.899 3.892 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -3.276 -0.890 5.714 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -2.319 -0.893 6.040 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -3.894 -1.581 6.122 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -2.882 1.884 3.994 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -2.652 2.390 5.434 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -3.116 3.848 5.541 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -1.188 2.285 5.867 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 -3.448 -2.181 0.319 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.895 -2.663 -1.066 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -4.284 -1.526 -2.013 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -4.856 -2.074 -3.321 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -5.214 -0.991 -4.232 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -5.868 -0.361 -3.773 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -4.386 -0.432 -4.440 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 2.052 -0.987 -2.030 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.210 -0.072 -1.595 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.010 -0.990 -3.405 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.469 -1.886 -4.058 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.726 0.194 -4.096 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 2.750 -0.124 -5.528 0.00 0.00 -0.304 N ATOM 34 H LIG 1 2.284 -0.988 -5.805 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.564 0.539 -6.409 0.00 0.00 +0.211 C ATOM 36 O LIG 1 4.226 1.524 -6.103 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 3.568 -0.050 -7.792 0.00 0.00 +0.109 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 2.014 1.523 -3.812 0.00 0.00 +0.094 C BRANCH 38 39 ATOM 39 C LIG 1 2.599 2.201 -2.606 0.00 0.00 +0.082 A ATOM 40 S LIG 1 3.342 3.741 -2.739 0.00 0.00 -0.072 S ATOM 41 C LIG 1 3.651 3.741 -1.043 0.00 0.00 +0.041 A ATOM 42 C LIG 1 3.169 2.553 -0.494 0.00 0.00 +0.079 A ATOM 43 C LIG 1 3.304 2.343 0.892 0.00 0.00 +0.030 A ATOM 44 C LIG 1 3.913 3.320 1.684 0.00 0.00 +0.022 A ATOM 45 C LIG 1 4.386 4.494 1.109 0.00 0.00 +0.042 A ATOM 46 CL LIG 1 5.129 5.685 2.105 0.00 0.00 -0.084 Cl ATOM 47 C LIG 1 4.271 4.728 -0.261 0.00 0.00 +0.037 A ATOM 48 N LIG 1 2.590 1.675 -1.397 0.00 0.00 -0.244 NA ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 1.932 -2.389 0.066 0.00 0.00 +0.015 C ATOM 50 C LIG 1 1.844 -3.922 0.142 0.00 0.00 +0.010 C BRANCH 49 52 ATOM 51 C LIG 1 4.052 -2.318 1.527 0.00 0.00 +0.004 C ATOM 52 C LIG 1 3.399 -1.918 0.209 0.00 0.00 +0.002 C ENDBRANCH 49 52 ENDBRANCH 1 49 TORSDOF 19