REMARK Name = BDB027013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.146 2.221 -1.200 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 -0.343 1.590 -0.506 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.089 1.631 -0.870 0.00 0.00 +0.044 A ATOM 4 C LIG 1 2.213 0.807 -0.503 0.00 0.00 +0.010 A ATOM 5 C LIG 1 3.339 1.334 -1.142 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.626 0.791 -1.008 0.00 0.00 +0.036 A ATOM 7 C LIG 1 4.824 -0.345 -0.202 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.699 -0.901 0.423 0.00 0.00 +0.011 A ATOM 9 N LIG 1 2.928 2.413 -1.884 0.00 0.00 -0.360 N ATOM 10 H LIG 1 3.537 2.978 -2.461 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.413 -0.346 0.284 0.00 0.00 +0.011 A ATOM 12 C LIG 1 1.586 2.593 -1.738 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 6.177 -0.925 -0.048 0.00 0.00 +0.071 A ATOM 14 N LIG 1 7.010 -0.770 -1.111 0.00 0.00 -0.255 NA ATOM 15 C LIG 1 8.256 -1.286 -1.023 0.00 0.00 +0.111 A ATOM 16 C LIG 1 8.736 -1.954 0.088 0.00 0.00 +0.020 A ATOM 17 C LIG 1 7.889 -2.100 1.176 0.00 0.00 +0.004 A ATOM 18 C LIG 1 6.596 -1.580 1.111 0.00 0.00 +0.028 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 -0.801 0.773 0.730 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 -1.127 -0.691 0.461 0.00 0.00 -0.023 A ATOM 21 C LIG 1 -1.108 -1.609 1.528 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -1.406 -2.957 1.321 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.731 -3.409 0.045 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.761 -2.515 -1.021 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.464 -1.166 -0.817 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 -1.831 1.499 1.531 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 -1.672 1.270 2.511 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.245 1.208 1.248 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.794 1.638 -0.118 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -5.282 1.379 -0.218 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -5.756 0.095 -0.526 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -7.128 -0.151 -0.602 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -8.031 0.884 -0.367 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -9.722 0.579 -0.459 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -7.574 2.163 -0.057 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.201 2.410 0.020 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8