REMARK Name = BDB053611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.542 0.456 0.547 0.00 0.00 +0.099 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 4.436 -1.145 0.546 0.00 0.00 -0.293 N ATOM 3 H LIG 1 4.340 -1.294 1.539 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 3.348 -0.502 0.017 0.00 0.00 +0.303 C ATOM 5 N LIG 1 2.135 -0.857 0.590 0.00 0.00 -0.285 N ATOM 6 C LIG 1 0.949 -0.155 0.100 0.00 0.00 +0.116 C ATOM 7 C LIG 1 -0.362 -0.554 0.813 0.00 0.00 +0.043 C ATOM 8 C LIG 1 -0.062 -0.748 2.315 0.00 0.00 +0.010 C ATOM 9 C LIG 1 1.026 -1.801 2.563 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.887 -2.084 1.337 0.00 0.00 +0.109 C ATOM 11 O LIG 1 3.431 0.333 -0.878 0.00 0.00 -0.253 OA BRANCH 2 12 ATOM 12 C LIG 1 5.828 -0.916 0.097 0.00 0.00 +0.043 C ATOM 13 C LIG 1 6.720 -1.879 0.910 0.00 0.00 +0.032 C ATOM 14 C LIG 1 5.979 -1.280 -1.393 0.00 0.00 +0.032 C BRANCH 12 15 ATOM 15 C LIG 1 6.259 0.565 0.367 0.00 0.00 +0.105 C BRANCH 15 17 ATOM 16 C LIG 1 8.005 2.225 0.430 0.00 0.00 +0.101 C ATOM 17 N LIG 1 7.676 0.848 0.083 0.00 0.00 -0.317 NA ATOM 18 H LIG 1 7.845 0.715 -0.914 0.00 0.00 +0.122 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 2 12 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 C LIG 1 -2.853 -0.094 1.150 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -3.490 -1.260 0.673 0.00 0.00 +0.134 A ATOM 21 C LIG 1 -4.646 -1.759 1.297 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -5.218 -1.082 2.370 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.624 0.082 2.842 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -3.455 0.562 2.246 0.00 0.00 +0.010 A BRANCH 20 25 ATOM 25 O LIG 1 -2.905 -1.965 -0.359 0.00 0.00 -0.456 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.709 -2.441 -1.371 0.00 0.00 +0.128 A ATOM 27 C LIG 1 -4.740 -1.696 -1.949 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -5.481 -2.236 -3.002 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -5.182 -3.509 -3.486 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.138 -4.243 -2.923 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -3.397 -3.706 -1.870 0.00 0.00 +0.046 A ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 1 19 BRANCH 1 32 ATOM 32 O LIG 1 -1.207 1.685 1.216 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -0.515 2.144 0.712 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 -1.696 0.791 -0.967 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 -2.864 1.715 -1.364 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 -2.623 3.208 -1.115 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -3.455 3.770 0.037 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 O LIG 1 -3.168 5.155 0.242 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 -3.905 6.013 -0.618 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 13