REMARK Name = BDB046491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.269 0.823 -1.531 0.00 0.00 -0.304 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.188 1.523 -0.913 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.137 1.236 -1.307 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.230 1.793 -0.642 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.022 2.662 0.422 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.725 3.024 0.781 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.373 2.468 0.111 0.00 0.00 +0.024 A BRANCH 5 8 ATOM 8 C LIG 1 -3.140 3.125 1.173 0.00 0.00 +0.008 C ATOM 9 C LIG 1 -4.181 3.463 1.884 0.00 0.00 +0.111 C ATOM 10 C LIG 1 -4.069 4.522 2.916 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -2.979 5.054 3.151 0.00 0.00 -0.268 OA ATOM 12 N LIG 1 -5.206 4.783 3.561 0.00 0.00 -0.122 NA ATOM 13 C LIG 1 -6.358 4.377 3.000 0.00 0.00 +0.353 C ATOM 14 O LIG 1 -7.357 5.094 3.018 0.00 0.00 -0.248 OA ATOM 15 N LIG 1 -6.424 3.110 2.558 0.00 0.00 -0.122 NA ATOM 16 C LIG 1 -5.428 2.662 1.795 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -5.476 1.647 1.091 0.00 0.00 -0.268 OA ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 2.645 1.132 -1.134 0.00 0.00 +0.123 C BRANCH 18 19 ATOM 19 C LIG 1 4.102 1.426 -0.723 0.00 0.00 +0.164 C BRANCH 19 20 ATOM 20 O LIG 1 5.362 1.665 -0.371 0.00 0.00 -0.347 OA BRANCH 20 21 ATOM 21 C LIG 1 6.022 0.515 -0.459 0.00 0.00 +0.167 C BRANCH 21 25 ATOM 22 C LIG 1 8.104 -3.147 -0.762 0.00 0.00 +0.122 A ATOM 23 C LIG 1 6.955 -3.061 0.033 0.00 0.00 +0.046 A ATOM 24 C LIG 1 6.273 -1.846 0.139 0.00 0.00 +0.010 A ATOM 25 C LIG 1 6.729 -0.725 -0.558 0.00 0.00 -0.009 A ATOM 26 C LIG 1 7.867 -0.815 -1.364 0.00 0.00 +0.010 A ATOM 27 C LIG 1 8.551 -2.028 -1.473 0.00 0.00 +0.046 A BRANCH 22 29 ATOM 28 C LIG 1 9.400 -4.781 0.235 0.00 0.00 +0.252 C ATOM 29 O LIG 1 8.766 -4.337 -0.948 0.00 0.00 -0.473 OA ENDBRANCH 22 29 ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 1.029 -0.625 -1.655 0.00 0.00 +0.123 C BRANCH 30 31 ATOM 31 C LIG 1 0.527 -2.080 -1.621 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 O LIG 1 -0.054 -3.272 -1.511 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 -1.268 -3.030 -1.016 0.00 0.00 +0.167 C BRANCH 33 34 ATOM 34 C LIG 1 -2.562 -2.692 -0.501 0.00 0.00 -0.009 A ATOM 35 C LIG 1 -3.700 -3.340 -0.983 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.968 -2.968 -0.517 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -5.105 -1.952 0.442 0.00 0.00 +0.122 A ATOM 38 C LIG 1 -3.960 -1.300 0.909 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -2.693 -1.675 0.448 0.00 0.00 +0.010 A BRANCH 37 40 ATOM 40 O LIG 1 -6.312 -1.495 0.930 0.00 0.00 -0.473 OA ATOM 41 C LIG 1 -7.294 -2.511 1.070 0.00 0.00 +0.252 C ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14