REMARK Name = BDB021401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.977 -3.690 -1.975 0.00 0.00 +0.017 C ATOM 2 C LIG 1 0.650 -2.715 -0.828 0.00 0.00 +0.007 C ATOM 3 C LIG 1 1.173 -1.328 -1.192 0.00 0.00 -0.027 A ATOM 4 C LIG 1 0.334 -0.424 -1.876 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.807 0.842 -2.257 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.112 1.228 -1.955 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.947 0.348 -1.267 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -1.062 -0.794 -2.249 0.00 0.00 +0.247 C ATOM 9 O LIG 1 -1.711 -0.062 -2.992 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.572 -1.973 -1.716 0.00 0.00 -0.294 N ATOM 11 C LIG 1 2.493 -0.930 -0.911 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -0.879 -2.629 -0.616 0.00 0.00 +0.119 C ATOM 13 C LIG 1 1.259 -3.268 0.478 0.00 0.00 +0.017 C ENDROOT BRANCH 7 14 ATOM 14 C LIG 1 4.340 0.763 -0.977 0.00 0.00 +0.247 C ATOM 15 N LIG 1 4.837 0.537 0.295 0.00 0.00 -0.287 N ATOM 16 C LIG 1 6.164 1.017 0.660 0.00 0.00 +0.102 C ATOM 17 C LIG 1 6.057 2.532 0.971 0.00 0.00 +0.182 C ATOM 18 O LIG 1 5.148 2.781 2.068 0.00 0.00 -0.376 OA ATOM 19 C LIG 1 3.881 2.117 1.880 0.00 0.00 +0.182 C ATOM 20 C LIG 1 6.433 0.222 1.944 0.00 0.00 +0.027 C ATOM 21 C LIG 1 5.033 -0.046 2.531 0.00 0.00 +0.027 C ATOM 22 C LIG 1 4.069 0.616 1.537 0.00 0.00 +0.102 C ATOM 23 O LIG 1 5.000 1.281 -1.873 0.00 0.00 -0.270 OA ENDBRANCH 7 14 BRANCH 10 24 ATOM 24 C LIG 1 -2.979 -2.313 -1.956 0.00 0.00 +0.141 C BRANCH 24 25 ATOM 25 C LIG 1 -3.967 -1.881 -0.846 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 -3.926 -0.375 -0.464 0.00 0.00 +0.088 C ATOM 27 N LIG 1 -4.217 0.497 -1.620 0.00 0.00 -0.307 NA ATOM 28 H LIG 1 -3.531 0.302 -2.362 0.00 0.00 +0.123 HD ATOM 29 C LIG 1 -4.021 1.908 -1.257 0.00 0.00 +0.117 C ATOM 30 C LIG 1 -4.738 2.324 0.004 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -5.139 1.370 0.952 0.00 0.00 -0.041 A ATOM 32 C LIG 1 -5.774 1.782 2.131 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.987 3.138 2.379 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.574 4.089 1.450 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.949 3.685 0.269 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.943 -0.100 0.671 0.00 0.00 +0.056 C ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 O LIG 1 -3.740 -2.687 0.327 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -4.020 -3.592 0.106 0.00 0.00 +0.210 HD ENDBRANCH 25 37 ENDBRANCH 24 25 ENDBRANCH 10 24 TORSDOF 5