REMARK Name = BDB055211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -2.943 0.371 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.880 -2.143 0.238 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.544 -1.996 -0.051 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.247 -1.267 -0.690 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.337 -3.094 0.867 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.742 -1.058 -0.370 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -10.722 -2.085 2.985 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -9.466 -1.459 2.468 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -9.110 -1.176 1.156 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -9.970 -1.506 -0.028 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.809 -0.521 1.085 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.195 0.071 -0.118 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.956 -0.087 -0.444 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -5.063 -0.904 0.388 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -4.866 -0.235 1.714 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -5.903 -0.121 2.624 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -5.293 0.387 3.764 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -5.960 0.723 5.043 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -4.018 0.618 3.514 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -3.752 0.236 2.231 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -7.222 -0.495 2.340 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -8.236 -1.039 3.572 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -8.037 0.951 -0.986 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.797 0.974 -2.366 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -8.558 1.800 -3.198 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -9.547 2.613 -2.648 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -10.485 3.628 -3.672 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -9.783 2.610 -1.274 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -9.025 1.784 -0.440 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.409 -4.130 -0.584 0.00 0.00 +0.022 C BRANCH 30 31 ATOM 31 C LIG 1 -0.256 -3.786 -2.074 0.00 0.00 +0.042 C BRANCH 31 32 ATOM 32 C LIG 1 0.905 -2.847 -2.403 0.00 0.00 +0.229 C BRANCH 32 33 ATOM 33 O LIG 1 0.553 -1.514 -2.027 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 1.519 -0.554 -2.156 0.00 0.00 +0.121 A ATOM 35 C LIG 1 2.724 -0.697 -2.847 0.00 0.00 +0.049 A ATOM 36 C LIG 1 3.627 0.370 -2.909 0.00 0.00 +0.050 A ATOM 37 C LIG 1 3.327 1.571 -2.266 0.00 0.00 +0.129 A ATOM 38 C LIG 1 2.114 1.732 -1.602 0.00 0.00 +0.050 A ATOM 39 C LIG 1 1.215 0.666 -1.542 0.00 0.00 +0.049 A BRANCH 37 40 ATOM 40 O LIG 1 4.177 2.646 -2.335 0.00 0.00 -0.456 OA BRANCH 40 41 ATOM 41 C LIG 1 5.392 2.552 -1.692 0.00 0.00 +0.129 A ATOM 42 C LIG 1 6.369 3.448 -2.113 0.00 0.00 +0.048 A ATOM 43 C LIG 1 7.633 3.461 -1.508 0.00 0.00 +0.027 A ATOM 44 C LIG 1 7.957 2.578 -0.467 0.00 0.00 +0.037 A ATOM 45 C LIG 1 6.949 1.692 -0.047 0.00 0.00 +0.027 A ATOM 46 C LIG 1 5.681 1.681 -0.645 0.00 0.00 +0.048 A BRANCH 44 47 ATOM 47 N LIG 1 9.256 2.607 0.175 0.00 0.00 -0.266 N ATOM 48 C LIG 1 10.403 3.088 -0.506 0.00 0.00 +0.235 C ATOM 49 O LIG 1 10.416 3.340 -1.713 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 11.668 3.250 0.340 0.00 0.00 +0.204 C ATOM 51 CL LIG 1 12.999 3.985 -0.586 0.00 0.00 -0.116 Cl ENDBRANCH 48 50 BRANCH 47 52 ATOM 52 C LIG 1 9.362 2.035 1.530 0.00 0.00 +0.148 C BRANCH 52 53 ATOM 53 C LIG 1 9.876 0.610 1.599 0.00 0.00 -0.030 A ATOM 54 C LIG 1 10.174 0.069 2.862 0.00 0.00 +0.005 A ATOM 55 C LIG 1 10.660 -1.235 2.987 0.00 0.00 +0.000 A ATOM 56 C LIG 1 10.853 -2.018 1.852 0.00 0.00 +0.000 A ATOM 57 C LIG 1 10.547 -1.504 0.595 0.00 0.00 +0.000 A ATOM 58 C LIG 1 10.059 -0.200 0.468 0.00 0.00 +0.005 A ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 15