REMARK Name = BDB010683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.468 0.409 -1.192 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.209 -0.157 -1.019 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.667 0.504 -1.855 0.00 0.00 +0.151 A ATOM 4 C LIG 1 0.103 1.465 -2.478 0.00 0.00 +0.186 A ATOM 5 N LIG 1 -0.367 2.343 -3.376 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.674 2.187 -3.611 0.00 0.00 +0.244 A ATOM 7 N LIG 1 -2.526 1.283 -3.052 0.00 0.00 -0.185 NA ATOM 8 C LIG 1 -2.015 0.422 -2.153 0.00 0.00 +0.245 A ATOM 9 N LIG 1 1.393 1.413 -2.056 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.978 0.503 0.173 0.00 0.00 -0.041 A ATOM 11 C LIG 1 3.782 0.906 -0.432 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.719 0.008 -0.527 0.00 0.00 +0.107 A ATOM 13 N LIG 1 2.794 -1.262 -0.070 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 3.959 -1.638 0.503 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.059 -0.807 0.647 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.312 1.032 -0.597 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.138 1.474 0.280 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.586 1.671 1.731 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.321 3.115 -4.607 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.772 4.007 -5.228 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.647 2.826 -4.738 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.881 2.075 -4.147 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 2 23 ATOM 23 C LIG 1 -0.146 -1.242 -0.113 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LIG 1 -0.255 -0.787 1.325 0.00 0.00 -0.025 A ATOM 25 C LIG 1 0.508 -1.415 2.319 0.00 0.00 +0.044 A ATOM 26 C LIG 1 0.406 -1.014 3.649 0.00 0.00 +0.135 A ATOM 27 F LIG 1 1.155 -1.637 4.568 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -0.456 0.009 4.032 0.00 0.00 +0.090 A ATOM 29 C LIG 1 -1.234 0.632 3.047 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -1.136 0.235 1.709 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -0.530 0.402 5.476 0.00 0.00 +0.420 C ATOM 32 F LIG 1 -1.382 1.444 5.701 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.972 -0.607 6.278 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.669 0.798 5.985 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 8 35 ATOM 35 O LIG 1 -2.824 -0.493 -1.524 0.00 0.00 -0.472 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.160 -0.616 -2.030 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -4.167 -1.534 -3.252 0.00 0.00 +0.052 C BRANCH 36 38 ATOM 38 C LIG 1 -5.041 -1.233 -0.938 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -4.542 -2.491 -0.170 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -5.236 -1.912 1.080 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -5.080 -0.517 0.441 0.00 0.00 +0.007 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 10