REMARK Name = BDB056672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.347 -0.951 1.098 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -2.297 -1.753 0.656 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -1.173 -1.674 1.441 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -0.110 -0.973 0.884 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.185 -1.085 1.552 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.133 0.075 1.210 0.00 0.00 +0.103 C ATOM 7 N LIG 1 2.282 0.263 -0.249 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 0.944 0.512 -0.832 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -0.046 -0.632 -0.539 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -1.118 -2.184 2.562 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -2.924 -3.030 0.374 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -4.226 -2.978 1.193 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -4.500 -1.513 1.325 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -2.021 -4.248 0.429 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -1.861 -5.023 1.590 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -0.995 -6.122 1.603 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.269 -6.451 0.463 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.803 -7.796 0.486 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -0.401 -5.691 -0.695 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.269 -4.597 -0.711 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -5.371 -3.731 0.545 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -5.612 -5.072 0.885 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -6.651 -5.783 0.281 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -7.457 -5.164 -0.672 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -8.736 -6.042 -1.416 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -7.232 -3.835 -1.023 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -6.195 -3.125 -0.418 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -3.300 1.398 0.277 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -3.124 0.485 1.312 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -2.765 0.935 2.582 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -2.535 2.298 2.797 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.686 3.245 1.762 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -3.057 2.761 0.494 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -2.420 4.742 2.020 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -3.027 5.668 0.941 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -0.895 4.971 2.045 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.018 5.197 3.373 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -3.647 0.977 -0.980 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -5.390 0.727 -2.602 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -5.054 1.171 -1.191 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 3.202 1.365 -0.587 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 C LIG 1 4.657 1.071 -0.189 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 5.617 2.127 -0.751 0.00 0.00 +0.001 C BRANCH 43 44 ATOM 44 C LIG 1 7.043 2.031 -0.193 0.00 0.00 +0.000 C BRANCH 44 45 ATOM 45 C LIG 1 7.722 0.667 -0.332 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 7.961 0.188 -1.768 0.00 0.00 +0.009 C BRANCH 46 47 ATOM 47 C LIG 1 9.145 0.862 -2.460 0.00 0.00 +0.098 C BRANCH 47 48 ATOM 48 C LIG 1 8.796 2.093 -3.266 0.00 0.00 +0.235 C ATOM 49 N LIG 1 9.897 2.699 -3.841 0.00 0.00 -0.197 N ATOM 50 H LIG 1 10.729 2.163 -4.067 0.00 0.00 +0.182 HD ATOM 51 O LIG 1 7.664 2.549 -3.411 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 O LIG 1 9.581 3.750 -4.738 0.00 0.00 -0.295 OA ATOM 53 H LIG 1 8.657 3.962 -4.474 0.00 0.00 +0.241 HD ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 15