REMARK Name = BDB007111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.869 -1.141 -2.588 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.596 -1.038 -1.292 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.196 -0.279 -0.148 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.168 -0.455 0.839 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.075 0.177 2.092 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.968 0.994 2.342 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.026 1.173 1.380 0.00 0.00 +0.037 A ATOM 8 N LIG 1 3.134 -1.297 0.313 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.087 0.552 0.127 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.791 -1.668 -0.974 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.630 -2.575 -1.810 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.179 2.055 1.714 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.364 1.779 1.066 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.461 0.893 0.589 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.055 2.945 2.548 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.590 2.499 1.376 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -3.571 3.920 0.804 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -4.782 1.700 0.879 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.622 1.056 1.793 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.710 0.295 1.352 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.998 0.143 -0.017 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.143 0.785 -0.925 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.053 1.547 -0.486 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -8.205 -0.701 -0.463 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -8.037 -2.152 0.037 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.502 -0.106 0.128 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -8.390 -0.765 -1.996 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.318 -1.759 1.039 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 5.589 -1.072 0.597 0.00 0.00 -0.028 A ATOM 30 C LIG 1 5.690 0.325 0.546 0.00 0.00 +0.009 A ATOM 31 C LIG 1 6.884 0.937 0.159 0.00 0.00 +0.046 A ATOM 32 C LIG 1 7.998 0.171 -0.184 0.00 0.00 +0.121 A ATOM 33 C LIG 1 7.918 -1.219 -0.111 0.00 0.00 +0.046 A ATOM 34 C LIG 1 6.722 -1.834 0.277 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 9.110 0.894 -0.523 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 10.142 0.216 -1.240 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 11.180 -0.392 -0.310 0.00 0.00 +0.343 C ATOM 38 O LIG 1 12.025 -1.201 -0.664 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 11.096 0.068 0.962 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 10.342 0.691 1.051 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10