REMARK Name = BDB010452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.336 -0.711 0.717 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.072 -1.218 0.427 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.623 -2.358 1.071 0.00 0.00 +0.185 A ATOM 4 N LIG 1 0.605 -2.745 0.626 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 0.942 -1.860 -0.282 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -1.319 -3.019 2.010 0.00 0.00 -0.209 NA ATOM 7 C LIG 1 -2.506 -2.454 2.277 0.00 0.00 +0.159 A ATOM 8 N LIG 1 -0.007 -0.856 -0.370 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -3.024 -1.359 1.681 0.00 0.00 -0.213 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.071 -1.858 -1.046 0.00 0.00 -0.289 N ATOM 11 C LIG 1 3.279 -2.467 -0.407 0.00 0.00 +0.132 C ATOM 12 C LIG 1 4.107 -3.324 -1.408 0.00 0.00 +0.187 C ATOM 13 O LIG 1 4.324 -2.736 -2.699 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 3.165 -2.086 -3.235 0.00 0.00 +0.179 C ATOM 15 C LIG 1 1.876 -2.311 -2.437 0.00 0.00 +0.136 C BRANCH 11 16 ATOM 16 C LIG 1 4.085 -1.368 0.279 0.00 0.00 -0.025 A ATOM 17 C LIG 1 5.003 -0.559 -0.406 0.00 0.00 +0.005 A ATOM 18 C LIG 1 5.707 0.447 0.262 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.500 0.662 1.622 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.585 -0.124 2.317 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.880 -1.128 1.650 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.880 0.384 0.066 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.598 0.420 -0.905 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -4.534 1.311 1.672 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.274 0.797 0.258 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -5.291 -0.272 -0.145 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -6.737 0.221 -0.437 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -6.793 -0.838 -1.557 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.256 -0.739 -1.627 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -3.346 -3.120 3.348 0.00 0.00 +0.232 C BRANCH 30 31 ATOM 31 O LIG 1 -2.736 -4.302 3.881 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 -1.874 -4.379 3.422 0.00 0.00 +0.210 HD ENDBRANCH 30 31 ENDBRANCH 7 30 BRANCH 8 33 ATOM 33 C LIG 1 0.140 0.389 -1.105 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 0.286 1.647 -0.222 0.00 0.00 +0.009 C ATOM 35 C LIG 1 0.224 2.928 -1.080 0.00 0.00 +0.005 C ATOM 36 C LIG 1 1.611 3.451 -1.443 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.446 3.802 -0.197 0.00 0.00 -0.014 C ATOM 38 C LIG 1 2.370 5.295 0.126 0.00 0.00 +0.007 C ATOM 39 C LIG 1 2.041 2.973 1.034 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.569 1.584 0.628 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 9