REMARK Name = BDB012063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.019 -1.139 0.574 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.622 0.223 0.232 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.123 -0.101 0.121 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.913 0.893 -0.706 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.947 1.418 0.070 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.840 2.353 -0.408 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.672 2.771 -1.727 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.637 2.257 -2.528 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.750 3.940 -2.389 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.919 0.864 1.337 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.556 1.080 2.091 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.746 1.307 -2.018 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.873 -0.041 1.480 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.621 -0.647 2.509 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.091 -1.522 -0.481 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.959 -2.190 0.175 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.489 -2.825 -0.482 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.227 1.399 1.109 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.058 2.638 0.510 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.029 2.752 -0.825 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.441 3.743 1.271 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.804 5.246 0.514 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.541 3.633 2.655 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.258 2.415 3.271 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.122 1.308 2.506 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.341 -0.482 0.217 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.144 0.151 0.988 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.341 -1.332 -0.207 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.423 -2.159 -1.113 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.433 0.694 0.275 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.643 -0.325 -0.302 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.164 -1.104 -1.337 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.465 -0.881 -1.796 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.252 0.124 -1.223 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.734 0.911 -0.186 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 4.526 2.538 1.788 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.822 1.410 1.280 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.638 0.393 -1.678 0.00 0.00 +0.337 C ATOM 39 O LIG 1 8.379 1.245 -1.226 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.028 -0.418 -2.676 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.945 -0.133 -2.873 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.402 -2.321 -0.363 0.00 0.00 +0.032 C BRANCH 42 43 ATOM 43 C LIG 1 -3.388 -3.686 -1.091 0.00 0.00 +0.092 C ATOM 44 C LIG 1 -2.851 -4.811 -0.203 0.00 0.00 +0.016 C BRANCH 43 45 ATOM 45 C LIG 1 -4.797 -4.041 -1.552 0.00 0.00 +0.393 C ATOM 46 F LIG 1 -5.278 -3.101 -2.398 0.00 0.00 -0.170 F ATOM 47 F LIG 1 -4.816 -5.219 -2.213 0.00 0.00 -0.170 F ATOM 48 F LIG 1 -5.655 -4.135 -0.514 0.00 0.00 -0.170 F ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9