REMARK Name = BDB026991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.589 -1.401 0.258 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.628 -2.920 0.400 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -1.968 -3.724 -0.701 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.023 -5.113 -0.575 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.750 -5.715 0.651 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.428 -4.930 1.756 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.373 -3.541 1.634 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 -2.770 -0.814 0.946 0.00 0.00 -0.300 NA ATOM 9 H LIG 1 -3.487 -1.535 1.015 0.00 0.00 +0.123 HD BRANCH 8 11 ATOM 10 C LIG 1 -2.358 1.553 0.254 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -3.339 0.376 0.285 0.00 0.00 +0.056 C BRANCH 11 12 ATOM 12 C LIG 1 -4.644 0.759 1.032 0.00 0.00 +0.055 C BRANCH 12 13 ATOM 13 C LIG 1 -5.504 1.770 0.297 0.00 0.00 -0.028 A ATOM 14 C LIG 1 -5.605 3.121 0.674 0.00 0.00 +0.046 A ATOM 15 CL LIG 1 -4.751 3.766 2.029 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -6.411 4.005 -0.050 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -7.124 3.548 -1.154 0.00 0.00 +0.042 A ATOM 18 CL LIG 1 -8.114 4.637 -2.044 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -7.041 2.215 -1.544 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -6.237 1.331 -0.822 0.00 0.00 +0.006 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 -0.254 -0.822 0.820 0.00 0.00 +0.186 C ATOM 22 O LIG 1 -0.170 -0.380 1.969 0.00 0.00 -0.290 OA BRANCH 21 23 ATOM 23 C LIG 1 0.931 -0.826 -0.058 0.00 0.00 +0.044 A ATOM 24 C LIG 1 2.213 -0.236 0.221 0.00 0.00 +0.010 A ATOM 25 C LIG 1 3.040 -0.476 -0.875 0.00 0.00 +0.048 A ATOM 26 C LIG 1 4.370 -0.033 -0.939 0.00 0.00 +0.034 A ATOM 27 C LIG 1 4.891 0.682 0.153 0.00 0.00 -0.013 A ATOM 28 C LIG 1 4.076 0.936 1.261 0.00 0.00 +0.009 A ATOM 29 N LIG 1 2.305 -1.191 -1.788 0.00 0.00 -0.360 N ATOM 30 H LIG 1 2.658 -1.514 -2.678 0.00 0.00 +0.165 HD ATOM 31 C LIG 1 2.748 0.487 1.307 0.00 0.00 +0.011 A ATOM 32 C LIG 1 1.036 -1.401 -1.314 0.00 0.00 +0.095 A BRANCH 27 33 ATOM 33 C LIG 1 6.265 1.155 0.112 0.00 0.00 +0.020 A ATOM 34 C LIG 1 7.088 1.316 1.209 0.00 0.00 +0.116 A ATOM 35 N LIG 1 8.287 1.757 0.730 0.00 0.00 -0.274 N ATOM 36 C LIG 1 9.468 2.068 1.499 0.00 0.00 +0.172 C ATOM 37 N LIG 1 8.314 1.893 -0.608 0.00 0.00 -0.179 NA ATOM 38 C LIG 1 7.084 1.527 -0.980 0.00 0.00 +0.142 A ENDBRANCH 27 33 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 8