REMARK Name = BDB044734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.117 0.138 1.920 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.849 -1.038 1.996 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.449 -1.782 1.435 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.592 1.254 2.103 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.369 -0.104 1.532 0.00 0.00 +0.141 C BRANCH 5 6 ATOM 6 N LIG 1 1.397 -0.031 0.055 0.00 0.00 -0.295 NA ATOM 7 H LIG 1 1.253 0.954 -0.219 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 2.652 -0.484 -0.590 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 3.634 0.706 -0.767 0.00 0.00 +0.233 C ATOM 10 N LIG 1 4.972 0.439 -1.044 0.00 0.00 -0.300 N ATOM 11 C LIG 1 5.852 1.584 -1.292 0.00 0.00 +0.110 C ATOM 12 C LIG 1 7.024 1.211 -2.190 0.00 0.00 +0.050 C ATOM 13 C LIG 1 7.870 0.088 -1.582 0.00 0.00 +0.124 C ATOM 14 C LIG 1 7.061 -0.810 -0.638 0.00 0.00 +0.050 C ATOM 15 C LIG 1 5.595 -0.882 -1.042 0.00 0.00 +0.110 C ATOM 16 O LIG 1 3.217 1.867 -0.672 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 O LIG 1 8.960 0.698 -0.883 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 10.025 -0.201 -0.597 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 11.115 0.476 0.018 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 11.736 1.397 -0.867 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 2.326 -1.137 -1.956 0.00 0.00 +0.063 C BRANCH 21 22 ATOM 22 C LIG 1 1.868 -0.197 -3.050 0.00 0.00 -0.045 A ATOM 23 C LIG 1 0.572 0.334 -3.042 0.00 0.00 +0.004 A ATOM 24 C LIG 1 0.172 1.245 -4.019 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.055 1.622 -5.028 0.00 0.00 +0.000 A ATOM 26 C LIG 1 2.337 1.081 -5.065 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.746 0.182 -4.076 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 2.285 0.913 2.235 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 2.285 0.781 3.768 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 3.396 -1.531 3.896 0.00 0.00 +0.004 C ATOM 31 C LIG 1 3.417 -0.079 4.339 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 -2.315 -1.069 2.051 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 -2.955 -0.160 3.122 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -2.333 -0.221 4.537 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -2.427 -1.611 5.200 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.614 -1.722 6.149 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -3.521 -0.707 7.290 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.809 0.588 6.898 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.970 0.881 5.413 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.884 -0.854 0.615 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 -2.372 -1.917 -0.219 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -2.705 -2.755 0.149 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -4.422 -0.878 0.540 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -4.960 -0.870 -0.911 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 -4.608 0.454 -1.591 0.00 0.00 +0.217 C ATOM 46 N LIG 1 -4.274 0.328 -2.918 0.00 0.00 -0.311 N ATOM 47 H LIG 1 -4.371 -0.573 -3.366 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -4.662 1.530 -1.005 0.00 0.00 -0.275 OA BRANCH 46 49 ATOM 49 C LIG 1 -4.064 1.473 -3.771 0.00 0.00 +0.139 C BRANCH 49 50 ATOM 50 C LIG 1 -5.277 1.716 -4.632 0.00 0.00 -0.030 A ATOM 51 C LIG 1 -5.363 1.175 -5.923 0.00 0.00 +0.005 A ATOM 52 C LIG 1 -6.500 1.388 -6.703 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -7.564 2.133 -6.198 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -7.495 2.664 -4.913 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -6.359 2.453 -4.130 0.00 0.00 +0.005 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 -6.489 -1.158 -0.956 0.00 0.00 -0.005 C ATOM 57 C LIG 1 -7.351 -0.086 -0.284 0.00 0.00 +0.008 C ATOM 58 C LIG 1 -6.988 -1.405 -2.382 0.00 0.00 +0.008 C ENDBRANCH 44 56 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 23