REMARK Name = BDB006511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.630 1.004 3.132 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.524 1.431 2.020 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.155 1.611 0.651 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.295 2.017 -0.047 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.262 2.288 -1.426 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.048 2.139 -2.104 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.102 1.720 -1.434 0.00 0.00 +0.037 A ATOM 8 N LIG 1 3.332 2.074 0.869 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.062 1.469 -0.054 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.874 1.731 2.128 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.754 1.699 3.332 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.360 1.580 -2.216 0.00 0.00 +0.244 C ATOM 13 N LIG 1 -2.243 0.614 -1.781 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -1.976 0.001 -1.022 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -1.555 2.286 -3.198 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.534 0.366 -2.436 0.00 0.00 +0.091 C ATOM 17 C LIG 1 -3.622 -1.125 -2.750 0.00 0.00 +0.030 C BRANCH 16 18 ATOM 18 C LIG 1 -4.696 0.922 -1.558 0.00 0.00 +0.099 C ATOM 19 N LIG 1 -6.050 0.709 -2.091 0.00 0.00 -0.263 N ATOM 20 C LIG 1 -6.818 -0.420 -1.897 0.00 0.00 +0.403 C ATOM 21 O LIG 1 -7.991 -0.511 -2.239 0.00 0.00 -0.226 OA ATOM 22 C LIG 1 -6.698 1.970 -2.396 0.00 0.00 +0.111 C ATOM 23 C LIG 1 -6.034 2.941 -1.437 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -4.590 2.461 -1.442 0.00 0.00 +0.026 C BRANCH 20 25 ATOM 25 O LIG 1 -6.132 -1.403 -1.261 0.00 0.00 -0.445 OA BRANCH 25 26 ATOM 26 C LIG 1 -6.867 -2.593 -0.958 0.00 0.00 +0.269 C BRANCH 26 27 ATOM 27 C LIG 1 -7.225 -2.586 0.505 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -8.432 -2.017 0.935 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -8.757 -1.988 2.292 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.877 -2.521 3.232 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.669 -3.079 2.817 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.342 -3.108 1.460 0.00 0.00 +0.007 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 33 ATOM 33 C LIG 1 4.698 2.497 0.552 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 C LIG 1 5.676 1.348 0.493 0.00 0.00 -0.028 A ATOM 35 C LIG 1 5.438 0.222 -0.306 0.00 0.00 +0.006 A ATOM 36 C LIG 1 6.370 -0.819 -0.369 0.00 0.00 +0.009 A ATOM 37 C LIG 1 7.571 -0.764 0.354 0.00 0.00 -0.018 A ATOM 38 C LIG 1 7.809 0.372 1.142 0.00 0.00 +0.009 A ATOM 39 C LIG 1 6.879 1.416 1.208 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 8.551 -1.860 0.286 0.00 0.00 -0.018 A ATOM 41 C LIG 1 9.043 -2.316 -0.949 0.00 0.00 +0.008 A ATOM 42 C LIG 1 9.975 -3.355 -1.014 0.00 0.00 +0.001 A ATOM 43 C LIG 1 10.431 -3.958 0.155 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.956 -3.522 1.389 0.00 0.00 +0.001 A ATOM 45 C LIG 1 9.025 -2.482 1.453 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 9