REMARK Name = BDB062797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.277 -0.271 -0.842 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -3.435 0.413 0.075 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -2.030 0.362 -0.114 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.200 1.008 0.832 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.725 1.713 1.913 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.098 1.789 2.081 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.511 -0.326 -1.243 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -2.366 -0.949 -2.159 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.940 1.147 1.174 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -3.741 -0.920 -1.960 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -5.713 -0.284 -0.624 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 -6.542 0.819 -1.659 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -5.867 2.100 -1.607 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -6.775 0.153 -2.924 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -10.535 1.356 0.500 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -10.446 0.497 -0.599 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -9.232 0.343 -1.281 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -8.101 1.029 -0.836 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -8.187 1.914 0.243 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -9.405 2.072 0.905 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -12.802 0.800 0.961 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -11.659 1.597 1.242 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -6.314 -1.660 -0.564 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 -7.303 -1.788 0.575 0.00 0.00 +0.230 C ATOM 25 O LIG 1 -8.401 -2.321 0.460 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -6.882 -1.316 1.786 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -6.070 -0.716 1.859 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -7.564 -1.314 2.537 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 -0.072 -0.390 -1.443 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 0.550 -1.986 -1.202 0.00 0.00 +0.075 S ATOM 31 O LIG 1 0.627 -2.635 -2.495 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -0.161 -2.607 -0.099 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 2.201 -1.700 -0.610 0.00 0.00 +0.109 A ATOM 34 C LIG 1 3.305 -2.061 -1.379 0.00 0.00 +0.030 A ATOM 35 C LIG 1 4.595 -1.907 -0.852 0.00 0.00 +0.025 A ATOM 36 C LIG 1 4.782 -1.399 0.437 0.00 0.00 +0.033 A ATOM 37 C LIG 1 3.659 -1.029 1.193 0.00 0.00 +0.025 A ATOM 38 C LIG 1 2.370 -1.194 0.681 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 6.042 -1.251 1.054 0.00 0.00 -0.285 N ATOM 40 H LIG 1 6.034 -0.845 1.981 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 7.262 -1.732 0.602 0.00 0.00 +0.218 C ATOM 42 O LIG 1 7.460 -2.362 -0.431 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 8.393 -1.455 1.577 0.00 0.00 +0.111 C BRANCH 43 44 ATOM 44 C LIG 1 8.886 -0.005 1.526 0.00 0.00 +0.093 C BRANCH 44 45 ATOM 45 N LIG 1 9.638 0.353 0.315 0.00 0.00 -0.300 NA ATOM 46 C LIG 1 10.836 -0.496 0.137 0.00 0.00 +0.095 C ATOM 47 C LIG 1 11.979 0.123 -0.677 0.00 0.00 +0.084 C ATOM 48 S LIG 1 12.726 1.539 0.196 0.00 0.00 -0.158 S ATOM 49 C LIG 1 11.211 2.266 0.917 0.00 0.00 +0.084 C ATOM 50 C LIG 1 9.924 1.794 0.232 0.00 0.00 +0.095 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 51 ATOM 51 C LIG 1 0.388 0.274 -2.705 0.00 0.00 +0.227 C BRANCH 51 52 ATOM 52 C LIG 1 1.812 0.773 -2.641 0.00 0.00 +0.230 C ATOM 53 O LIG 1 2.633 0.599 -3.536 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 2.136 1.507 -1.536 0.00 0.00 -0.328 N ATOM 55 H LIG 1 1.494 1.638 -0.769 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 3.087 1.843 -1.455 0.00 0.00 +0.145 HD ENDBRANCH 51 52 ENDBRANCH 29 51 ENDBRANCH 7 29 TORSDOF 15