REMARK Name = BDB057215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.085 -1.340 2.972 0.00 0.00 +0.076 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.474 -2.257 1.959 0.00 0.00 -0.018 A ATOM 3 C LIG 1 -0.794 -2.104 1.305 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.960 -3.190 0.443 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.099 -3.334 -0.361 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -3.095 -2.353 -0.281 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -2.974 -1.263 0.577 0.00 0.00 +0.035 A ATOM 8 N LIG 1 0.155 -3.987 0.582 0.00 0.00 -0.349 N ATOM 9 C LIG 1 0.382 -5.226 -0.128 0.00 0.00 +0.149 C ATOM 10 C LIG 1 -1.820 -1.134 1.368 0.00 0.00 +0.033 A ATOM 11 C LIG 1 1.016 -3.443 1.494 0.00 0.00 +0.090 A BRANCH 7 12 ATOM 12 N LIG 1 -3.947 -0.249 0.695 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -3.771 0.466 1.384 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 -5.209 -0.222 0.139 0.00 0.00 +0.304 C ATOM 15 N LIG 1 -5.827 0.986 0.411 0.00 0.00 -0.296 N ATOM 16 H LIG 1 -5.201 1.774 0.482 0.00 0.00 +0.151 HD ATOM 17 O LIG 1 -5.753 -1.113 -0.497 0.00 0.00 -0.253 OA BRANCH 15 18 ATOM 18 C LIG 1 -7.154 1.274 -0.120 0.00 0.00 +0.074 C ATOM 19 C LIG 1 -7.810 2.405 0.672 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -9.247 2.665 0.214 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -9.487 2.342 -1.261 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -8.225 2.525 -2.092 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -7.093 1.609 -1.622 0.00 0.00 +0.022 C ENDBRANCH 15 18 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 3.537 -0.914 2.397 0.00 0.00 +0.124 A ATOM 25 C LIG 1 2.177 -0.577 2.249 0.00 0.00 -0.001 A ATOM 26 C LIG 1 1.825 0.497 1.410 0.00 0.00 +0.008 A ATOM 27 C LIG 1 2.797 1.215 0.714 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.144 0.867 0.847 0.00 0.00 +0.042 A ATOM 29 C LIG 1 4.508 -0.190 1.696 0.00 0.00 +0.059 A BRANCH 28 30 ATOM 30 C LIG 1 5.227 1.571 0.108 0.00 0.00 +0.263 C ATOM 31 N LIG 1 4.835 2.213 -1.071 0.00 0.00 -0.181 N ATOM 32 H LIG 1 3.930 2.049 -1.498 0.00 0.00 +0.177 HD ATOM 33 O LIG 1 6.378 1.547 0.511 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 S LIG 1 5.833 3.121 -2.041 0.00 0.00 +0.075 S ATOM 35 O LIG 1 5.042 3.427 -3.216 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 6.428 4.178 -1.255 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 7.094 1.980 -2.541 0.00 0.00 +0.111 A ATOM 38 C LIG 1 8.329 1.985 -1.891 0.00 0.00 +0.067 A ATOM 39 C LIG 1 9.314 1.106 -2.319 0.00 0.00 +0.125 A ATOM 40 F LIG 1 10.501 1.092 -1.700 0.00 0.00 -0.205 F ATOM 41 C LIG 1 9.092 0.237 -3.385 0.00 0.00 +0.038 A ATOM 42 C LIG 1 7.861 0.247 -4.043 0.00 0.00 +0.005 A ATOM 43 C LIG 1 6.858 1.124 -3.625 0.00 0.00 +0.029 A ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 28 30 BRANCH 24 45 ATOM 44 C LIG 1 5.175 -2.305 3.446 0.00 0.00 +0.277 C ATOM 45 O LIG 1 3.811 -1.960 3.238 0.00 0.00 -0.495 OA ENDBRANCH 24 45 ENDBRANCH 1 25 TORSDOF 8