REMARK Name = BDB056102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.268 0.593 0.002 0.00 0.00 +0.138 A ATOM 2 O LIG 1 -2.171 0.092 1.270 0.00 0.00 -0.437 OA ATOM 3 C LIG 1 -0.868 -0.232 1.492 0.00 0.00 +0.233 A ATOM 4 C LIG 1 -0.110 0.066 0.372 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.263 -0.209 0.444 0.00 0.00 +0.133 A ATOM 6 N LIG 1 1.733 -0.751 1.593 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 0.877 -0.993 2.605 0.00 0.00 +0.227 A ATOM 8 N LIG 1 -0.439 -0.759 2.645 0.00 0.00 -0.200 NA ATOM 9 C LIG 1 -1.017 0.594 -0.587 0.00 0.00 +0.063 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.190 1.776 -1.285 0.00 0.00 +0.121 A ATOM 11 C LIG 1 -5.995 1.266 -0.004 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -4.713 0.881 0.414 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.603 0.996 -0.435 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.812 1.508 -1.721 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -5.091 1.892 -2.139 0.00 0.00 +0.046 A BRANCH 10 16 ATOM 16 O LIG 1 -7.374 2.183 -1.829 0.00 0.00 -0.491 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.553 2.148 -1.016 0.00 0.00 +0.244 C BRANCH 17 18 ATOM 18 C LIG 1 -9.214 0.760 -1.072 0.00 0.00 +0.125 C BRANCH 18 23 ATOM 19 C LIG 1 -13.627 -0.793 2.212 0.00 0.00 +0.105 C ATOM 20 N LIG 1 -12.342 -0.683 1.525 0.00 0.00 -0.303 NA ATOM 21 C LIG 1 -12.522 -0.762 0.064 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -11.186 -0.589 -0.694 0.00 0.00 +0.100 C ATOM 23 N LIG 1 -10.506 0.684 -0.364 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 -10.339 0.766 1.103 0.00 0.00 +0.100 C ATOM 25 C LIG 1 -11.675 0.588 1.863 0.00 0.00 +0.099 C ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 N LIG 1 2.120 0.048 -0.626 0.00 0.00 -0.328 N ATOM 27 H LIG 1 1.777 0.793 -1.222 0.00 0.00 +0.147 HD BRANCH 26 28 ATOM 28 C LIG 1 3.549 0.122 -0.330 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 C LIG 1 4.202 -1.264 -0.382 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 5.688 -1.188 -0.127 0.00 0.00 -0.046 A ATOM 31 C LIG 1 6.588 -1.050 -1.188 0.00 0.00 +0.005 A ATOM 32 C LIG 1 7.964 -0.956 -0.949 0.00 0.00 +0.023 A ATOM 33 C LIG 1 8.461 -0.990 0.354 0.00 0.00 +0.035 A ATOM 34 C LIG 1 7.560 -1.132 1.416 0.00 0.00 +0.023 A ATOM 35 C LIG 1 6.185 -1.225 1.180 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 N LIG 1 9.833 -0.914 0.675 0.00 0.00 -0.269 N ATOM 37 H LIG 1 10.056 -0.936 1.658 0.00 0.00 +0.156 HD ATOM 38 C LIG 1 10.883 -0.598 -0.176 0.00 0.00 +0.308 C ATOM 39 N LIG 1 12.093 -0.769 0.484 0.00 0.00 -0.269 N ATOM 40 H LIG 1 12.059 -1.325 1.324 0.00 0.00 +0.156 HD ATOM 41 O LIG 1 10.760 -0.223 -1.334 0.00 0.00 -0.252 OA BRANCH 39 42 ATOM 42 C LIG 1 13.383 -0.449 0.011 0.00 0.00 +0.035 A ATOM 43 C LIG 1 14.473 -0.880 0.779 0.00 0.00 +0.023 A ATOM 44 C LIG 1 15.782 -0.595 0.384 0.00 0.00 +0.002 A ATOM 45 C LIG 1 16.015 0.131 -0.781 0.00 0.00 +0.000 A ATOM 46 C LIG 1 14.938 0.571 -1.547 0.00 0.00 +0.002 A ATOM 47 C LIG 1 13.627 0.284 -1.151 0.00 0.00 +0.023 A ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 11