REMARK Name = BDB044338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.819 -0.313 -1.004 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.011 -1.987 -0.798 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.502 -2.471 -1.541 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.512 -0.787 -0.333 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.071 -0.113 0.517 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.226 -2.582 -0.265 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.074 -4.123 -0.269 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 1.696 -4.871 0.933 0.00 0.00 -0.009 C ATOM 9 C LIG 1 0.900 -4.635 2.234 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.739 -4.798 3.504 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.818 -5.859 3.330 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.795 -5.498 2.211 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.188 -4.596 1.133 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.473 -2.109 -1.075 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 2.355 -2.479 -2.449 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 1.437 -2.305 -2.719 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.725 -0.600 -0.976 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 4.061 -0.199 -1.591 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 5.304 1.869 -2.095 0.00 0.00 +0.213 C ATOM 20 N LIG 1 4.312 1.217 -1.389 0.00 0.00 -0.315 N ATOM 21 H LIG 1 4.029 1.624 -0.504 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.928 1.355 -3.017 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 5.528 3.288 -1.604 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 6.630 4.005 -2.385 0.00 0.00 +0.012 C BRANCH 24 26 ATOM 25 C LIG 1 7.843 6.142 -2.903 0.00 0.00 +0.007 C ATOM 26 C LIG 1 6.786 5.490 -2.009 0.00 0.00 -0.017 C ATOM 27 C LIG 1 7.163 5.686 -0.540 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -2.511 0.592 -0.083 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.024 1.453 0.149 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -3.390 0.096 0.856 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -3.683 -1.098 0.915 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.991 1.149 1.815 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -5.188 0.559 2.410 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -5.086 -0.336 2.874 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -6.400 0.697 1.803 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -6.647 1.494 0.913 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -7.256 -0.203 2.336 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -8.614 -0.318 1.837 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -9.263 -1.400 2.712 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -9.398 0.989 2.017 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -8.622 -0.797 0.380 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -2.997 1.557 2.914 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -2.013 2.619 2.482 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -2.457 3.904 2.136 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -1.549 4.878 1.721 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.189 4.585 1.657 0.00 0.00 +0.000 A ATOM 47 C LIG 1 0.266 3.317 2.013 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -0.641 2.342 2.428 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -1.514 0.418 -2.322 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -1.127 -0.491 -3.463 0.00 0.00 -0.042 A ATOM 51 C LIG 1 -2.019 -1.451 -3.948 0.00 0.00 +0.023 A ATOM 52 C LIG 1 -1.611 -2.278 -4.984 0.00 0.00 +0.111 A ATOM 53 N LIG 1 -0.394 -2.206 -5.560 0.00 0.00 -0.263 NA ATOM 54 C LIG 1 0.442 -1.248 -5.108 0.00 0.00 +0.111 A ATOM 55 C LIG 1 0.124 -0.376 -4.077 0.00 0.00 +0.023 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21