REMARK Name = BDB008680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.799 -1.064 0.041 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.656 -0.583 0.672 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.402 -1.412 0.336 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.190 -2.418 -0.405 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.457 -3.487 -0.885 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.748 -3.483 -0.551 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.433 -2.540 0.156 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.774 -1.448 0.597 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.519 -2.196 -0.585 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.515 -0.578 -0.361 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.256 -1.189 -0.339 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.138 -0.452 0.047 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.210 0.853 0.394 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.431 1.430 0.365 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.593 0.768 0.003 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.778 -1.442 0.337 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.737 -1.372 -0.782 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.353 -0.810 -2.066 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.580 -4.662 -0.985 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.204 -5.606 -1.659 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.854 -4.549 -0.514 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.926 -3.716 0.007 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.430 -0.438 1.276 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.990 0.460 1.100 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.891 -0.291 1.307 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.566 -1.402 2.103 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.495 -0.025 -0.076 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.993 -1.161 -1.018 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.088 -0.183 -1.493 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.957 0.511 -0.122 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.609 0.479 1.674 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.052 1.793 1.168 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.650 2.617 2.062 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.180 3.842 1.647 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.012 4.278 0.326 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.285 3.473 -0.561 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.243 2.248 -0.144 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.559 5.612 -0.120 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.668 6.625 0.061 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.684 5.978 0.557 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.896 5.638 -1.439 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10