REMARK Name = BDB021103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.302 2.376 -1.357 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.446 3.044 -0.304 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -1.743 2.342 -1.260 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -2.288 1.693 -1.825 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.919 3.775 0.528 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.967 2.873 -0.405 0.00 0.00 +0.198 C BRANCH 6 7 ATOM 7 N LIG 1 -4.316 1.675 -1.214 0.00 0.00 -0.320 N ATOM 8 H LIG 1 -4.287 0.855 -0.601 0.00 0.00 +0.148 HD BRANCH 7 10 ATOM 9 C LIG 1 -6.641 1.049 -2.002 0.00 0.00 +0.112 A ATOM 10 C LIG 1 -5.435 1.748 -2.003 0.00 0.00 +0.132 A ATOM 11 N LIG 1 -5.518 2.562 -3.121 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -6.745 2.337 -3.690 0.00 0.00 +0.158 A ATOM 13 C LIG 1 -7.098 3.070 -4.874 0.00 0.00 +0.157 A ATOM 14 N LIG 1 -6.277 3.924 -5.427 0.00 0.00 -0.258 NA ATOM 15 C LIG 1 -5.038 4.095 -4.832 0.00 0.00 +0.129 A ATOM 16 C LIG 1 -4.640 3.453 -3.719 0.00 0.00 +0.114 A ATOM 17 N LIG 1 -7.446 1.425 -3.059 0.00 0.00 -0.224 NA BRANCH 9 21 ATOM 18 C LIG 1 -7.955 -1.926 0.761 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -8.161 -2.087 -0.613 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -7.722 -1.107 -1.509 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -7.062 0.039 -1.046 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.865 0.200 0.331 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -7.303 -0.780 1.229 0.00 0.00 +0.009 A BRANCH 18 26 ATOM 24 C LIG 1 -6.247 -3.778 2.884 0.00 0.00 +0.070 C ATOM 25 C LIG 1 -7.705 -3.730 2.628 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -8.415 -2.929 1.696 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -9.732 -3.287 1.882 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -11.018 -2.863 1.293 0.00 0.00 +0.090 C ATOM 29 O LIG 1 -9.804 -4.241 2.849 0.00 0.00 -0.359 OA ATOM 30 N LIG 1 -8.535 -4.521 3.321 0.00 0.00 -0.083 NA ENDBRANCH 18 26 ENDBRANCH 9 21 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 0.358 1.448 -0.339 0.00 0.00 +0.020 C BRANCH 31 32 ATOM 32 C LIG 1 1.877 1.359 -0.503 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 2.592 2.681 -0.240 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 N LIG 1 4.026 2.537 -0.343 0.00 0.00 -0.313 N ATOM 35 H LIG 1 4.441 1.647 -0.610 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 4.878 3.592 -0.090 0.00 0.00 +0.251 C ATOM 37 O LIG 1 4.495 4.711 0.236 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 6.358 3.261 -0.289 0.00 0.00 +0.324 C BRANCH 38 39 ATOM 39 O LIG 1 6.682 1.905 -0.004 0.00 0.00 -0.482 OA BRANCH 39 40 ATOM 40 C LIG 1 6.902 1.545 1.291 0.00 0.00 +0.134 A ATOM 41 C LIG 1 7.361 0.258 1.521 0.00 0.00 +0.091 A ATOM 42 C LIG 1 7.675 -0.837 0.594 0.00 0.00 +0.258 C ATOM 43 N LIG 1 8.071 -1.901 1.359 0.00 0.00 -0.222 N ATOM 44 C LIG 1 8.100 -1.581 2.689 0.00 0.00 +0.255 C ATOM 45 O LIG 1 8.439 -2.268 3.634 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 7.598 -0.777 -0.619 0.00 0.00 -0.269 OA ATOM 47 C LIG 1 7.621 -0.207 2.800 0.00 0.00 +0.053 A ATOM 48 C LIG 1 7.432 0.571 3.924 0.00 0.00 +0.014 A ATOM 49 C LIG 1 6.957 1.867 3.722 0.00 0.00 +0.004 A ATOM 50 C LIG 1 6.692 2.350 2.420 0.00 0.00 +0.046 A BRANCH 43 51 ATOM 51 C LIG 1 8.621 -3.144 0.839 0.00 0.00 +0.171 C ATOM 52 C LIG 1 10.040 -2.888 0.319 0.00 0.00 +0.240 C ATOM 53 O LIG 1 10.749 -1.957 0.695 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 10.528 -3.822 -0.568 0.00 0.00 -0.255 N ATOM 55 H LIG 1 11.469 -3.660 -0.906 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 9.851 -4.861 -1.155 0.00 0.00 +0.219 C ATOM 57 O LIG 1 10.395 -5.583 -1.986 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 8.436 -5.103 -0.679 0.00 0.00 +0.098 C ATOM 59 C LIG 1 7.771 -3.805 -0.244 0.00 0.00 +0.041 C ENDBRANCH 43 51 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 14