REMARK Name = BDB020173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 1.297 -0.475 0.00 0.00 -0.026 A ATOM 2 C LIG 1 1.254 0.075 -0.940 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.690 -1.151 -0.556 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -0.432 -1.135 0.285 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.974 0.074 0.738 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.377 1.287 0.371 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.258 -2.422 -1.025 0.00 0.00 -0.006 A ATOM 8 C LIG 1 2.471 -2.947 -0.525 0.00 0.00 +0.062 A ATOM 9 C LIG 1 2.955 -4.168 -1.040 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.250 -4.867 -2.019 0.00 0.00 +0.001 A ATOM 11 C LIG 1 1.052 -4.357 -2.504 0.00 0.00 +0.001 A ATOM 12 C LIG 1 0.562 -3.148 -2.012 0.00 0.00 +0.009 A BRANCH 8 13 ATOM 13 C LIG 1 3.279 -2.230 0.536 0.00 0.00 +0.418 C ATOM 14 F LIG 1 4.252 -3.021 1.084 0.00 0.00 -0.166 F ATOM 15 F LIG 1 3.940 -1.142 0.053 0.00 0.00 -0.166 F ATOM 16 F LIG 1 2.541 -1.798 1.595 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -2.166 0.023 1.629 0.00 0.00 +0.244 C ATOM 18 N LIG 1 -3.021 1.104 1.565 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.929 1.752 0.797 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.365 -0.957 2.338 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.276 1.107 2.282 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -5.402 0.643 1.393 0.00 0.00 -0.029 A ATOM 23 C LIG 1 -6.193 1.568 0.694 0.00 0.00 +0.026 A ATOM 24 C LIG 1 -7.220 1.131 -0.151 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 -8.147 2.337 -0.972 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 -7.462 -0.237 -0.308 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 -8.710 -0.847 -1.336 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -6.673 -1.164 0.378 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -5.648 -0.726 1.220 0.00 0.00 +0.007 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 30 ATOM 30 C LIG 1 1.422 2.597 -0.853 0.00 0.00 +0.159 C BRANCH 30 36 ATOM 31 C LIG 1 6.212 2.065 0.214 0.00 0.00 +0.152 C ATOM 32 N LIG 1 4.845 2.520 0.278 0.00 0.00 -0.320 N ATOM 33 C LIG 1 3.914 2.390 -0.760 0.00 0.00 +0.204 A ATOM 34 N LIG 1 4.104 2.028 -1.978 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 5.097 1.836 -2.113 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 2.693 2.736 -0.175 0.00 0.00 -0.313 N ATOM 37 C LIG 1 2.879 3.008 1.174 0.00 0.00 +0.107 A ATOM 38 C LIG 1 4.183 2.870 1.449 0.00 0.00 +0.106 A ENDBRANCH 30 36 ENDBRANCH 1 30 TORSDOF 7