REMARK Name = BDB053302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.684 -3.377 1.026 0.00 0.00 +0.248 C ATOM 2 N LIG 1 0.060 -2.228 1.476 0.00 0.00 -0.281 N ATOM 3 H LIG 1 0.644 -1.536 1.926 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 0.143 -4.390 0.602 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.305 -2.221 0.936 0.00 0.00 +0.029 A ATOM 6 C LIG 1 4.977 -3.404 1.297 0.00 0.00 -0.035 A ATOM 7 C LIG 1 6.477 -3.458 1.402 0.00 0.00 +0.045 C ATOM 8 C LIG 1 4.226 -4.562 1.550 0.00 0.00 +0.005 A ATOM 9 C LIG 1 2.833 -4.542 1.456 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.170 -3.359 1.119 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.908 -2.202 0.845 0.00 0.00 +0.030 A BRANCH 5 13 ATOM 12 C LIG 1 5.626 -0.008 0.394 0.00 0.00 -0.041 C ATOM 13 C LIG 1 5.023 -1.016 0.643 0.00 0.00 -0.059 C BRANCH 12 17 ATOM 14 C LIG 1 7.769 2.647 -0.779 0.00 0.00 +0.197 A ATOM 15 N LIG 1 7.354 1.332 -0.821 0.00 0.00 -0.317 N ATOM 16 C LIG 1 7.904 0.310 -1.680 0.00 0.00 +0.151 C ATOM 17 C LIG 1 6.344 1.180 0.096 0.00 0.00 +0.113 A ATOM 18 C LIG 1 6.188 2.424 0.663 0.00 0.00 +0.148 A ATOM 19 N LIG 1 7.065 3.326 0.119 0.00 0.00 -0.231 NA BRANCH 14 23 ATOM 20 C LIG 1 9.931 5.434 -1.998 0.00 0.00 +0.128 C ATOM 21 N LIG 1 9.010 4.587 -1.292 0.00 0.00 -0.312 N ATOM 22 H LIG 1 8.374 4.979 -0.601 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 8.818 3.256 -1.586 0.00 0.00 +0.279 C ATOM 24 O LIG 1 9.464 2.659 -2.442 0.00 0.00 -0.267 OA ENDBRANCH 14 23 ENDBRANCH 12 17 ENDBRANCH 5 13 ENDBRANCH 1 10 BRANCH 2 25 ATOM 25 C LIG 1 -1.321 -1.944 1.469 0.00 0.00 +0.034 A ATOM 26 C LIG 1 -2.288 -2.778 0.905 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -3.659 -2.439 0.926 0.00 0.00 +0.061 A ATOM 28 C LIG 1 -4.061 -1.224 1.525 0.00 0.00 -0.022 A ATOM 29 C LIG 1 -3.078 -0.391 2.087 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -1.729 -0.745 2.058 0.00 0.00 +0.023 A BRANCH 27 31 ATOM 31 C LIG 1 -4.658 -3.387 0.301 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -5.361 -2.809 -0.715 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.104 -4.511 -0.233 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -5.588 -3.826 1.195 0.00 0.00 -0.166 F ENDBRANCH 27 31 BRANCH 28 35 ATOM 35 C LIG 1 -5.515 -0.785 1.607 0.00 0.00 +0.120 C BRANCH 35 36 ATOM 36 N LIG 1 -5.753 0.527 0.984 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -5.649 0.490 -0.491 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -6.995 0.330 -1.236 0.00 0.00 +0.100 C ATOM 39 N LIG 1 -8.012 1.333 -0.876 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 -7.703 2.019 0.389 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -7.070 1.052 1.412 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 -8.372 2.250 -1.960 0.00 0.00 +0.112 C BRANCH 42 43 ATOM 43 C LIG 1 -7.262 3.156 -2.519 0.00 0.00 +0.171 C BRANCH 43 44 ATOM 44 O LIG 1 -7.759 3.936 -3.606 0.00 0.00 -0.394 OA ATOM 45 H LIG 1 -8.041 3.319 -4.303 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 2 25 TORSDOF 11