REMARK Name = BDB047672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.275 0.874 0.700 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.281 0.433 -0.363 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -2.169 -0.556 0.160 0.00 0.00 -0.491 OA BRANCH 3 12 ATOM 4 C LIG 1 -4.355 -1.228 0.703 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.626 -0.846 1.151 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -5.997 0.440 1.496 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -7.361 0.321 1.880 0.00 0.00 +0.193 A ATOM 8 N LIG 1 -7.781 -0.953 1.778 0.00 0.00 -0.073 NA ATOM 9 C LIG 1 -5.041 1.462 1.404 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.753 1.134 0.955 0.00 0.00 +0.047 A ATOM 11 O LIG 1 -6.694 -1.674 1.319 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 -3.413 -0.178 0.597 0.00 0.00 +0.127 A BRANCH 7 13 ATOM 13 C LIG 1 -8.258 1.405 2.361 0.00 0.00 +0.438 C ATOM 14 F LIG 1 -9.575 1.164 2.128 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -7.978 2.598 1.764 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -8.127 1.614 3.699 0.00 0.00 -0.164 F ENDBRANCH 7 13 BRANCH 4 17 ATOM 17 C LIG 1 -4.030 -2.656 0.341 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -3.754 -2.375 -2.183 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -4.515 -3.058 -1.055 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 4 17 ENDBRANCH 3 12 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.619 -0.276 1.169 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 1.385 -0.816 0.093 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 2.583 -0.242 -0.233 0.00 0.00 +0.121 A ATOM 23 C LIG 1 3.254 -0.885 -1.282 0.00 0.00 +0.055 A ATOM 24 C LIG 1 4.501 -0.404 -1.726 0.00 0.00 +0.003 A ATOM 25 C LIG 1 5.413 -0.822 -2.732 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.488 0.036 -2.707 0.00 0.00 +0.087 A ATOM 27 N LIG 1 6.263 0.965 -1.723 0.00 0.00 -0.339 N ATOM 28 C LIG 1 5.049 0.722 -1.108 0.00 0.00 +0.050 A ATOM 29 C LIG 1 4.391 1.380 -0.059 0.00 0.00 +0.030 A ATOM 30 C LIG 1 3.152 0.879 0.366 0.00 0.00 +0.048 A BRANCH 27 31 ATOM 31 C LIG 1 7.202 2.018 -1.354 0.00 0.00 +0.199 C BRANCH 31 32 ATOM 32 C LIG 1 8.014 1.658 -0.167 0.00 0.00 +0.168 A ATOM 33 N LIG 1 7.958 0.463 0.498 0.00 0.00 -0.241 N ATOM 34 H LIG 1 7.383 -0.356 0.328 0.00 0.00 +0.192 HD ATOM 35 N LIG 1 8.817 0.471 1.524 0.00 0.00 -0.047 NA ATOM 36 N LIG 1 9.396 1.662 1.484 0.00 0.00 -0.023 NA ATOM 37 N LIG 1 8.908 2.411 0.442 0.00 0.00 -0.112 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11