REMARK Name = BDB005020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.798 -2.800 -0.374 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -1.995 -2.340 -1.260 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.857 -1.825 0.648 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -3.000 -1.004 0.762 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.974 -0.026 1.772 0.00 0.00 +0.088 A ATOM 6 C LIG 1 -4.105 0.805 1.897 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -5.228 0.659 1.054 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -5.261 -0.312 0.056 0.00 0.00 -0.015 A ATOM 9 N LIG 1 -1.902 0.091 2.586 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.888 -0.764 2.413 0.00 0.00 +0.223 A ATOM 11 C LIG 1 -4.143 -1.141 -0.069 0.00 0.00 +0.019 A ATOM 12 N LIG 1 -0.832 -1.730 1.502 0.00 0.00 -0.220 NA BRANCH 6 13 ATOM 13 C LIG 1 -4.209 1.881 2.933 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -5.271 2.443 3.172 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 -3.083 2.235 3.616 0.00 0.00 -0.325 N ATOM 16 H LIG 1 -3.175 2.888 4.381 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -2.242 1.669 3.542 0.00 0.00 +0.145 HD ENDBRANCH 6 13 BRANCH 8 18 ATOM 18 C LIG 1 -6.468 -0.533 -0.832 0.00 0.00 +0.170 C BRANCH 18 19 ATOM 19 O LIG 1 -7.495 -1.207 -0.093 0.00 0.00 -0.385 OA ATOM 20 H LIG 1 -7.094 -1.563 0.719 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -7.074 0.732 -1.466 0.00 0.00 +0.192 C BRANCH 21 22 ATOM 22 O LIG 1 -7.887 1.446 -0.533 0.00 0.00 -0.392 OA ATOM 23 H LIG 1 -8.406 0.757 -0.070 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 8 18 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 -0.553 -3.563 -0.474 0.00 0.00 +0.138 C BRANCH 24 27 ATOM 25 C LIG 1 2.284 -1.332 -1.738 0.00 0.00 +0.034 A ATOM 26 C LIG 1 1.395 -1.998 -0.893 0.00 0.00 +0.028 A ATOM 27 C LIG 1 0.427 -2.880 -1.405 0.00 0.00 -0.029 A ATOM 28 C LIG 1 0.359 -3.088 -2.789 0.00 0.00 +0.005 A ATOM 29 C LIG 1 1.251 -2.439 -3.640 0.00 0.00 +0.002 A ATOM 30 C LIG 1 2.209 -1.568 -3.116 0.00 0.00 +0.023 A BRANCH 25 32 ATOM 31 C LIG 1 3.441 0.057 -0.004 0.00 0.00 +0.248 C ATOM 32 N LIG 1 3.272 -0.431 -1.288 0.00 0.00 -0.281 N ATOM 33 H LIG 1 3.861 -0.034 -2.008 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 2.724 -0.144 0.968 0.00 0.00 -0.270 OA BRANCH 31 38 ATOM 35 C LIG 1 6.787 2.699 0.517 0.00 0.00 +0.120 A ATOM 36 C LIG 1 5.567 2.948 1.153 0.00 0.00 +0.046 A ATOM 37 C LIG 1 4.484 2.083 0.984 0.00 0.00 +0.016 A ATOM 38 C LIG 1 4.612 0.962 0.160 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.835 0.700 -0.469 0.00 0.00 +0.016 A ATOM 40 C LIG 1 6.917 1.570 -0.293 0.00 0.00 +0.046 A BRANCH 35 42 ATOM 41 C LIG 1 9.037 3.394 0.184 0.00 0.00 +0.277 C ATOM 42 O LIG 1 7.762 3.623 0.770 0.00 0.00 -0.495 OA ENDBRANCH 35 42 ENDBRANCH 31 38 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 11