REMARK Name = BDB045304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.896 -1.363 -0.127 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -1.507 -0.134 0.138 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -1.582 0.713 -0.935 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -2.063 1.909 -0.804 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -2.319 1.996 0.691 0.00 0.00 +0.113 C ATOM 6 C LIG 1 -1.135 2.832 1.243 0.00 0.00 +0.044 C ATOM 7 S LIG 1 -0.958 -0.033 -2.374 0.00 0.00 -0.045 S ATOM 8 C LIG 1 -2.206 0.488 1.243 0.00 0.00 +0.151 C ATOM 9 C LIG 1 -0.513 -1.439 -1.427 0.00 0.00 +0.097 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -3.529 -0.206 1.534 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -4.444 -0.535 0.517 0.00 0.00 +0.045 A ATOM 12 C LIG 1 -5.657 -1.150 0.827 0.00 0.00 +0.142 A ATOM 13 F LIG 1 -6.498 -1.451 -0.172 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -5.986 -1.446 2.146 0.00 0.00 +0.076 A ATOM 15 CL LIG 1 -7.479 -2.206 2.534 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -5.094 -1.126 3.168 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -3.875 -0.510 2.864 0.00 0.00 +0.007 A ENDBRANCH 8 10 BRANCH 9 18 ATOM 18 C LIG 1 0.179 -2.570 -2.082 0.00 0.00 +0.256 C ATOM 19 N LIG 1 1.550 -2.630 -1.930 0.00 0.00 -0.283 N ATOM 20 C LIG 1 2.415 -1.616 -1.311 0.00 0.00 +0.163 C ATOM 21 C LIG 1 3.739 -2.354 -1.102 0.00 0.00 +0.034 C ATOM 22 C LIG 1 3.784 -3.313 -2.291 0.00 0.00 +0.024 C ATOM 23 C LIG 1 2.325 -3.754 -2.452 0.00 0.00 +0.074 C ATOM 24 C LIG 1 2.051 -5.042 -1.674 0.00 0.00 +0.028 C ATOM 25 O LIG 1 -0.479 -3.430 -2.662 0.00 0.00 -0.269 OA BRANCH 20 26 ATOM 26 C LIG 1 2.659 -0.380 -2.218 0.00 0.00 +0.236 C ATOM 27 N LIG 1 3.190 0.769 -1.625 0.00 0.00 -0.294 N ATOM 28 C LIG 1 3.342 1.968 -2.484 0.00 0.00 +0.087 C ATOM 29 C LIG 1 2.015 2.726 -2.611 0.00 0.00 +0.029 C ATOM 30 C LIG 1 4.479 2.891 -1.985 0.00 0.00 +0.103 C ATOM 31 N LIG 1 4.334 3.252 -0.567 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 3.483 3.802 -0.449 0.00 0.00 +0.123 HD ATOM 33 C LIG 1 4.260 2.012 0.242 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.559 2.145 1.718 0.00 0.00 +0.025 C ATOM 35 C LIG 1 5.562 1.493 0.812 0.00 0.00 +0.025 C ATOM 36 C LIG 1 3.202 0.993 -0.173 0.00 0.00 +0.130 C ATOM 37 O LIG 1 2.451 -0.439 -3.432 0.00 0.00 -0.274 OA ENDBRANCH 20 26 ENDBRANCH 9 18 BRANCH 5 38 ATOM 38 C LIG 1 -3.624 2.712 1.018 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.511 3.105 0.014 0.00 0.00 +0.118 A ATOM 40 N LIG 1 -5.694 3.725 0.234 0.00 0.00 -0.243 NA ATOM 41 C LIG 1 -6.013 3.974 1.516 0.00 0.00 +0.129 A ATOM 42 CL LIG 1 -7.519 4.759 1.746 0.00 0.00 -0.062 Cl ATOM 43 C LIG 1 -5.214 3.641 2.594 0.00 0.00 +0.040 A ATOM 44 C LIG 1 -4.003 3.003 2.337 0.00 0.00 +0.010 A ENDBRANCH 5 38 BRANCH 1 46 ATOM 45 C LIG 1 -0.103 -1.953 2.230 0.00 0.00 +0.014 C ATOM 46 C LIG 1 -0.645 -2.455 0.891 0.00 0.00 +0.031 C ATOM 47 C LIG 1 -1.857 -3.364 1.085 0.00 0.00 +0.014 C ENDBRANCH 1 46 TORSDOF 5