REMARK Name = BDB052697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.962 -3.335 -0.085 0.00 0.00 +0.044 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.557 -1.929 -2.182 0.00 0.00 +0.121 A ATOM 3 C LIG 1 0.279 -1.629 -2.658 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.859 -2.087 -1.989 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -0.734 -2.861 -0.831 0.00 0.00 -0.047 A ATOM 6 C LIG 1 0.548 -3.163 -0.357 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.687 -2.701 -1.028 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 2.576 -1.409 -2.931 0.00 0.00 -0.489 OA BRANCH 8 9 ATOM 9 C LIG 1 3.910 -1.535 -2.442 0.00 0.00 +0.270 C BRANCH 9 10 ATOM 10 C LIG 1 4.232 -0.451 -1.416 0.00 0.00 +0.270 C BRANCH 10 11 ATOM 11 O LIG 1 5.552 -0.687 -0.904 0.00 0.00 -0.486 OA BRANCH 11 17 ATOM 12 C LIG 1 6.883 2.956 3.259 0.00 0.00 +0.044 C ATOM 13 C LIG 1 6.509 2.010 2.156 0.00 0.00 -0.047 A ATOM 14 C LIG 1 6.840 2.297 0.825 0.00 0.00 +0.027 A ATOM 15 C LIG 1 6.515 1.400 -0.197 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 6.971 1.805 -1.814 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 5.845 0.207 0.097 0.00 0.00 +0.157 A ATOM 18 C LIG 1 5.550 -0.103 1.430 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 4.790 -1.594 1.865 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 5.876 0.796 2.451 0.00 0.00 +0.027 A ENDBRANCH 11 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -2.381 -2.389 1.066 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C LIG 1 -2.940 -1.056 0.558 0.00 0.00 -0.040 A ATOM 23 C LIG 1 -2.262 0.169 0.753 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -0.958 0.265 1.499 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -2.800 1.352 0.209 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -3.998 1.355 -0.519 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -4.671 0.143 -0.686 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.150 -1.040 -0.160 0.00 0.00 +0.005 A BRANCH 26 29 ATOM 29 C LIG 1 -4.538 2.600 -1.082 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.005 3.217 -2.231 0.00 0.00 +0.049 A ATOM 31 CL LIG 1 -2.663 2.544 -3.094 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -4.554 4.407 -2.724 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.643 4.997 -2.084 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.186 4.399 -0.949 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.638 3.213 -0.454 0.00 0.00 +0.010 A ENDBRANCH 26 29 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C LIG 1 -3.324 -3.085 2.085 0.00 0.00 +0.086 C BRANCH 36 37 ATOM 37 N LIG 1 -4.466 -3.809 1.520 0.00 0.00 -0.329 NA ATOM 38 H LIG 1 -5.034 -4.183 2.281 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 -4.138 -4.617 0.992 0.00 0.00 +0.118 HD ENDBRANCH 36 37 ENDBRANCH 21 36 ENDBRANCH 1 21 TORSDOF 11