REMARK Name = BDB006446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.381 -3.069 -2.320 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.006 -2.253 -1.131 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.752 -1.170 -0.570 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.033 -0.680 0.522 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.493 0.409 1.284 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.710 0.999 0.932 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.457 0.517 -0.143 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.117 -1.445 0.627 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.979 -0.557 -0.909 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.137 -2.411 -0.362 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.250 -3.393 -0.517 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.750 1.184 -0.458 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.723 0.384 -1.023 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.585 -0.616 -1.022 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.917 2.366 -0.182 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.074 0.884 -1.256 0.00 0.00 +0.102 C ATOM 17 C LIG 1 -6.732 0.069 -2.371 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.935 0.853 0.001 0.00 0.00 -0.006 A ATOM 19 C LIG 1 -7.950 1.804 0.225 0.00 0.00 +0.081 A ATOM 20 CL LIG 1 -8.299 3.060 -0.914 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -8.730 1.740 1.385 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -9.702 2.639 1.607 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -8.533 0.741 2.331 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -7.548 -0.217 2.120 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -6.761 -0.164 0.965 0.00 0.00 +0.007 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 2.134 -1.278 1.669 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 3.398 -0.625 1.164 0.00 0.00 -0.028 A ATOM 28 C LIG 1 3.369 0.586 0.460 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.554 1.187 0.023 0.00 0.00 +0.009 A ATOM 30 C LIG 1 5.804 0.605 0.286 0.00 0.00 -0.018 A ATOM 31 C LIG 1 5.827 -0.599 1.005 0.00 0.00 +0.009 A ATOM 32 C LIG 1 4.644 -1.204 1.442 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 7.049 1.239 -0.177 0.00 0.00 -0.018 A ATOM 34 C LIG 1 7.226 1.587 -1.527 0.00 0.00 +0.008 A ATOM 35 C LIG 1 8.408 2.188 -1.969 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.435 2.452 -1.066 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.281 2.115 0.276 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.099 1.514 0.716 0.00 0.00 +0.008 A ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6