REMARK Name = BDB008046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.005 0.591 0.305 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.651 -1.448 -0.083 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.780 -0.664 0.681 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.716 -1.276 1.990 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.569 -2.375 1.989 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.757 -3.202 3.104 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.041 -2.891 4.263 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.178 -1.802 4.306 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 1.234 -3.878 5.661 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.007 -0.989 3.178 0.00 0.00 +0.012 A ATOM 11 N LIG 1 2.137 -2.436 0.747 0.00 0.00 -0.349 N ATOM 12 H LIG 1 2.812 -3.130 0.451 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 2.049 -1.358 -1.471 0.00 0.00 +0.356 C ATOM 14 O LIG 1 1.567 -0.607 -2.303 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 3.040 -2.262 -1.718 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 4.632 -1.220 -3.218 0.00 0.00 +0.048 C ATOM 17 C LIG 1 3.549 -2.271 -3.061 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.831 0.521 -1.002 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -1.558 -0.651 -1.159 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -1.333 -1.420 -0.540 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.917 1.472 -1.778 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.410 -0.960 -2.318 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.544 0.067 -2.465 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.045 -2.343 -2.082 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -1.579 -1.021 -3.609 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 0.853 1.785 0.450 0.00 0.00 -0.284 N ATOM 27 C LIG 1 1.822 2.100 -0.478 0.00 0.00 +0.329 C ATOM 28 O LIG 1 2.709 2.933 -0.330 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 0.832 2.511 1.716 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 -0.492 3.181 1.986 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -1.097 3.073 3.241 0.00 0.00 +0.128 A ATOM 32 F LIG 1 -0.517 2.340 4.202 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -2.309 3.700 3.520 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -2.936 4.460 2.534 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -2.344 4.591 1.279 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.126 3.961 1.006 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9