REMARK Name = BDB044451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.046 -2.072 -1.611 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.146 -1.924 -2.596 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.285 -1.589 -1.284 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.968 -1.117 -2.197 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.785 -1.708 0.174 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.982 -0.888 0.336 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.823 -1.283 -0.087 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.926 0.458 0.598 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.880 1.044 0.875 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.273 1.184 0.462 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.249 2.325 1.369 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.397 2.870 1.419 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.019 2.363 2.489 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.933 1.594 2.747 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.606 3.387 3.276 0.00 0.00 -0.451 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.340 3.565 4.496 0.00 0.00 +0.230 C ATOM 17 C LIG 1 -6.554 4.442 4.249 0.00 0.00 +0.048 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -4.450 1.607 -1.003 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -5.856 2.066 -1.311 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -6.197 3.423 -1.234 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.502 3.840 -1.505 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.476 2.905 -1.851 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.149 1.553 -1.923 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.846 1.134 -1.653 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -2.072 -3.175 0.532 0.00 0.00 +0.088 C BRANCH 25 26 ATOM 26 C LIG 1 -3.139 -3.803 -0.309 0.00 0.00 +0.061 A ATOM 27 N LIG 1 -4.369 -3.195 -0.459 0.00 0.00 -0.241 NA ATOM 28 C LIG 1 -5.059 -3.990 -1.244 0.00 0.00 +0.196 A ATOM 29 N LIG 1 -4.332 -5.085 -1.611 0.00 0.00 -0.351 N ATOM 30 H LIG 1 -4.652 -5.832 -2.210 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.102 -4.983 -1.020 0.00 0.00 +0.107 A ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 1.116 -2.203 -0.718 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 1.796 -0.815 -0.493 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 O LIG 1 2.628 -0.909 0.664 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 3.175 -0.092 0.716 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 2.592 -0.331 -1.724 0.00 0.00 +0.073 C BRANCH 36 38 ATOM 37 C LIG 1 2.069 2.027 -2.431 0.00 0.00 +0.017 C ATOM 38 C LIG 1 2.831 1.160 -1.743 0.00 0.00 +0.010 C BRANCH 38 39 ATOM 39 C LIG 1 3.987 1.651 -0.940 0.00 0.00 +0.240 C ATOM 40 N LIG 1 4.815 2.515 -1.608 0.00 0.00 -0.312 N ATOM 41 H LIG 1 4.597 2.775 -2.560 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.173 1.230 0.195 0.00 0.00 -0.271 OA BRANCH 40 43 ATOM 43 C LIG 1 6.002 3.076 -0.996 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 C LIG 1 5.705 4.438 -0.365 0.00 0.00 +0.022 C BRANCH 44 45 ATOM 45 C LIG 1 6.907 5.121 0.314 0.00 0.00 -0.016 C ATOM 46 C LIG 1 7.411 4.333 1.523 0.00 0.00 +0.007 C ATOM 47 C LIG 1 8.052 5.389 -0.663 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C LIG 1 2.034 -3.315 -1.278 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 3.212 -3.751 -0.383 0.00 0.00 -0.009 C ATOM 50 C LIG 1 2.727 -4.266 0.987 0.00 0.00 +0.003 C ATOM 51 C LIG 1 3.780 -5.129 1.669 0.00 0.00 +0.000 C ATOM 52 C LIG 1 4.111 -6.379 0.854 0.00 0.00 +0.000 C ATOM 53 C LIG 1 3.832 -6.219 -0.640 0.00 0.00 +0.000 C ATOM 54 C LIG 1 4.094 -4.793 -1.111 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 1 32 TORSDOF 21