REMARK Name = BDB023572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.117 0.727 -2.520 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.062 1.355 -1.261 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.020 1.031 -0.406 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.765 1.520 0.951 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.405 0.927 1.389 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.948 -0.017 0.409 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.514 2.267 1.549 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.036 0.104 -0.724 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.082 -0.529 -1.944 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.836 -1.444 -2.274 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.114 -0.228 -2.836 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.355 0.373 -0.073 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.681 1.713 -0.371 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.959 2.065 -0.812 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.929 1.082 -0.978 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.507 1.517 -1.506 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.629 -0.251 -0.718 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.350 -0.604 -0.275 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.250 1.006 -3.513 0.00 0.00 +0.165 C ATOM 20 C LIG 1 3.785 2.443 -3.466 0.00 0.00 +0.057 C BRANCH 19 24 ATOM 21 C LIG 1 6.713 -1.537 -1.227 0.00 0.00 +0.111 C ATOM 22 C LIG 1 5.912 -1.065 -2.369 0.00 0.00 +0.214 A ATOM 23 O LIG 1 4.916 -0.164 -2.105 0.00 0.00 -0.422 OA ATOM 24 C LIG 1 4.387 0.033 -3.356 0.00 0.00 +0.253 A ATOM 25 N LIG 1 5.014 -0.658 -4.289 0.00 0.00 -0.109 NA ATOM 26 N LIG 1 6.000 -1.374 -3.644 0.00 0.00 -0.113 NA ENDBRANCH 19 24 BRANCH 19 27 ATOM 27 O LIG 1 2.712 0.839 -4.841 0.00 0.00 -0.375 OA ATOM 28 H LIG 1 3.448 0.540 -5.410 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.001 -1.312 1.017 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 0.243 -1.970 1.255 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 0.035 -3.247 2.036 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -1.054 -4.209 1.640 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -1.153 -3.458 2.940 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 1.257 -3.871 2.467 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 1.513 -3.568 3.355 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -0.856 1.019 2.773 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -2.279 1.499 2.946 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -2.507 2.833 2.824 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -3.790 3.259 2.934 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -4.865 2.416 3.161 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -6.462 3.032 3.272 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -4.619 1.057 3.294 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -3.309 0.589 3.188 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10