REMARK Name = BDB023488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.337 0.618 -0.947 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.301 -0.809 -0.614 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.077 -1.201 -0.101 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.752 -2.305 0.295 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.222 -0.018 -0.050 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.079 0.090 0.413 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.693 1.355 0.407 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.951 2.457 -0.092 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.364 2.321 -0.557 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.952 1.065 -0.519 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.450 1.398 -0.245 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.401 1.655 1.142 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.440 2.329 1.789 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.547 2.753 1.062 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.837 3.562 1.863 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.620 2.519 -0.307 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.581 1.843 -0.954 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.597 -0.154 -3.268 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.319 0.893 -2.358 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.138 1.529 0.896 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.355 0.875 2.269 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.385 2.938 1.094 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.257 3.034 1.513 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 4.156 1.038 -0.189 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.194 -0.420 -0.432 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 4.141 -0.714 -1.873 0.00 0.00 +0.094 C ATOM 27 C LIG 1 4.299 -2.190 -2.205 0.00 0.00 +0.111 C ATOM 28 C LIG 1 5.736 -2.607 -2.404 0.00 0.00 +0.214 C ATOM 29 O LIG 1 6.073 -3.323 -3.348 0.00 0.00 -0.276 OA ATOM 30 N LIG 1 6.680 -2.258 -1.486 0.00 0.00 -0.314 N ATOM 31 H LIG 1 7.601 -2.585 -1.757 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 6.619 -1.205 -0.488 0.00 0.00 +0.119 C ATOM 33 C LIG 1 5.291 -1.101 0.277 0.00 0.00 +0.103 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 34 ATOM 34 C LIG 1 -3.466 -1.687 -0.564 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -4.270 -1.614 0.718 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -5.549 -1.166 0.613 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -6.265 -1.049 1.757 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -5.775 -1.377 3.010 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -6.742 -1.192 4.414 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -4.478 -1.863 3.103 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -3.714 -1.986 1.942 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8