REMARK Name = BDB043514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.486 0.252 0.699 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.671 0.588 0.087 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.888 0.191 -0.823 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.056 0.829 1.698 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.235 -0.957 0.072 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 1.658 -0.783 0.356 0.00 0.00 -0.302 N ATOM 7 H LIG 1 1.909 -0.775 1.337 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.451 -0.071 -0.516 0.00 0.00 +0.233 C ATOM 9 O LIG 1 2.075 0.288 -1.632 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 3.844 0.288 0.015 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 4.770 0.374 -1.156 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 4.312 0.881 -1.923 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 5.266 -1.088 -1.805 0.00 0.00 +0.098 S ATOM 14 O LIG 1 4.518 -2.169 -1.212 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 5.327 -0.892 -3.233 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 6.844 -1.155 -1.228 0.00 0.00 -0.164 NA ATOM 17 C LIG 1 7.711 -2.157 -1.928 0.00 0.00 +0.125 C ATOM 18 C LIG 1 8.116 -3.318 -1.003 0.00 0.00 +0.098 C ATOM 19 N LIG 1 8.850 -2.909 0.207 0.00 0.00 -0.313 NA ATOM 20 H LIG 1 9.851 -2.896 0.014 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 8.445 -1.561 0.647 0.00 0.00 +0.098 C ATOM 22 C LIG 1 7.008 -1.179 0.255 0.00 0.00 +0.125 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 3.744 1.652 0.716 0.00 0.00 +0.065 C BRANCH 23 24 ATOM 24 C LIG 1 4.954 1.964 1.567 0.00 0.00 -0.045 A ATOM 25 C LIG 1 4.997 1.573 2.912 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.126 1.839 3.689 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.221 2.495 3.130 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.188 2.887 1.793 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.061 2.623 1.014 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 -0.339 -2.241 0.695 0.00 0.00 +0.058 C BRANCH 30 32 ATOM 31 C LIG 1 0.993 -3.778 -0.856 0.00 0.00 +0.004 C ATOM 32 C LIG 1 0.129 -3.566 0.145 0.00 0.00 -0.032 C ENDBRANCH 30 32 ENDBRANCH 5 30 ENDBRANCH 1 5 BRANCH 2 33 ATOM 33 C LIG 1 -2.467 1.748 0.474 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 -1.786 3.084 0.081 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -1.710 3.478 -1.412 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -0.772 2.576 -2.230 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -0.615 3.055 -3.672 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.164 4.508 -3.744 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -1.102 5.414 -2.957 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -1.244 4.947 -1.512 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 -3.911 1.624 -0.070 0.00 0.00 +0.213 C BRANCH 41 42 ATOM 42 C LIG 1 -4.763 0.704 0.829 0.00 0.00 +0.349 C ATOM 43 F LIG 1 -4.184 -0.526 0.950 0.00 0.00 -0.192 F ATOM 44 F LIG 1 -4.797 1.217 2.096 0.00 0.00 -0.192 F BRANCH 42 45 ATOM 45 C LIG 1 -6.194 0.560 0.276 0.00 0.00 +0.285 C ATOM 46 N LIG 1 -7.034 -0.198 1.074 0.00 0.00 -0.309 N ATOM 47 H LIG 1 -6.628 -0.685 1.867 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -6.559 1.053 -0.792 0.00 0.00 -0.269 OA BRANCH 46 49 ATOM 49 C LIG 1 -8.373 -0.556 0.653 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 -8.432 -1.686 -0.401 0.00 0.00 +0.103 C BRANCH 50 51 ATOM 51 N LIG 1 -8.033 -3.040 -0.003 0.00 0.00 -0.297 NA ATOM 52 C LIG 1 -8.736 -3.607 1.155 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -7.827 -3.796 2.380 0.00 0.00 +0.175 C ATOM 54 O LIG 1 -6.670 -4.603 2.124 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 -6.268 -4.606 0.746 0.00 0.00 +0.175 C ATOM 56 C LIG 1 -6.586 -3.282 0.036 0.00 0.00 +0.112 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 O LIG 1 -3.852 1.159 -1.439 0.00 0.00 -0.383 OA ATOM 58 H LIG 1 -4.764 1.223 -1.798 0.00 0.00 +0.210 HD ENDBRANCH 41 57 ENDBRANCH 33 41 ENDBRANCH 2 33 TORSDOF 20