exchange->nucleus = 7

exchange->keepData = 0
exchange->nAtoms = 27
exchange->nBonds = 28
exchange->status = 0
exchange->errMssg =
i = 0
exchange->a[i].id = 27
exchange->a[i].s = C
exchange->a[i].x = 4345.545349
exchange->a[i].y = 3401.162109
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 1
exchange->a[i].id = 26
exchange->a[i].s = C
exchange->a[i].x = 4769.809570
exchange->a[i].y = 3825.426025
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 2
exchange->a[i].id = 25
exchange->a[i].s = O
exchange->a[i].x = 5509.199524
exchange->a[i].y = 2914.514160
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 3
exchange->a[i].id = 24
exchange->a[i].s = C
exchange->a[i].x = 5951.390991
exchange->a[i].y = 4297.090759
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 4
exchange->a[i].id = 23
exchange->a[i].s = C
exchange->a[i].x = 6711.403503
exchange->a[i].y = 3860.221863
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 5
exchange->a[i].id = 22
exchange->a[i].s = O
exchange->a[i].x = 8109.975891
exchange->a[i].y = 3608.155823
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 6
exchange->a[i].id = 21
exchange->a[i].s = C
exchange->a[i].x = 5654.934387
exchange->a[i].y = 3496.461182
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 7
exchange->a[i].id = 20
exchange->a[i].s = H
exchange->a[i].x = 6365.573425
exchange->a[i].y = 4282.849426
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 8
exchange->a[i].id = 19
exchange->a[i].s = H
exchange->a[i].x = 7238.887634
exchange->a[i].y = 4145.960388
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 9
exchange->a[i].id = 18
exchange->a[i].s = H
exchange->a[i].x = 7726.147461
exchange->a[i].y = 4471.172791
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 10
exchange->a[i].id = 17
exchange->a[i].s = O
exchange->a[i].x = 6565.668640
exchange->a[i].y = 3278.274536
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 11
exchange->a[i].id = 16
exchange->a[i].s = H
exchange->a[i].x = 5352.629395
exchange->a[i].y = 4310.683899
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 12
exchange->a[i].id = 15
exchange->a[i].s = O
exchange->a[i].x = 6097.145691
exchange->a[i].y = 4879.118042
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 13
exchange->a[i].id = 14
exchange->a[i].s = O
exchange->a[i].x = 4924.499817
exchange->a[i].y = 4095.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 14
exchange->a[i].id = 13
exchange->a[i].s = C
exchange->a[i].x = 6219.818726
exchange->a[i].y = 3700.822754
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 15
exchange->a[i].id = 12
exchange->a[i].s = C
exchange->a[i].x = 5349.364929
exchange->a[i].y = 3670.134888
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 16
exchange->a[i].id = 11
exchange->a[i].s = C
exchange->a[i].x = 7580.393066
exchange->a[i].y = 3889.145813
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 17
exchange->a[i].id = 10
exchange->a[i].s = O
exchange->a[i].x = 6976.282043
exchange->a[i].y = 3262.712097
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 18
exchange->a[i].id = 9
exchange->a[i].s = C
exchange->a[i].x = 2224.499817
exchange->a[i].y = 5100.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 19
exchange->a[i].id = 8
exchange->a[i].s = C
exchange->a[i].x = 3783.345642
exchange->a[i].y = 3600.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 20
exchange->a[i].id = 7
exchange->a[i].s = O
exchange->a[i].x = 3263.730469
exchange->a[i].y = 3300.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 21
exchange->a[i].id = 6
exchange->a[i].s = C
exchange->a[i].x = 1704.884644
exchange->a[i].y = 4200.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 22
exchange->a[i].id = 5
exchange->a[i].s = C
exchange->a[i].x = 1704.884644
exchange->a[i].y = 3600.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 23
exchange->a[i].id = 4
exchange->a[i].s = C
exchange->a[i].x = 2224.499817
exchange->a[i].y = 3300.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 24
exchange->a[i].id = 3
exchange->a[i].s = C
exchange->a[i].x = 2744.114990
exchange->a[i].y = 3600.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 25
exchange->a[i].id = 2
exchange->a[i].s = C
exchange->a[i].x = 2744.114990
exchange->a[i].y = 4200.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 26
exchange->a[i].id = 1
exchange->a[i].s = C
exchange->a[i].x = 2224.499817
exchange->a[i].y = 4500.000000
exchange->a[i].z = 0.000000
exchange->a[i].valence = 0
exchange->a[i].charge = 0
exchange->a[i].shift = 5000.000000
exchange->a[i].quality = 0
exchange->a[i].nH = 0
exchange->a[i].nNuclei = 0
exchange->a[i].coupl[].partner =
exchange->a[i].coupl[].constant =
exchange->a[i].protocol =
i = 0
exchange->b[i].id1 = 8
exchange->b[i].id2 = 27
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 1
exchange->b[i].id1 = 27
exchange->b[i].id2 = 26
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 2
exchange->b[i].id1 = 26
exchange->b[i].id2 = 12
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 3
exchange->b[i].id1 = 21
exchange->b[i].id2 = 25
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 4
exchange->b[i].id1 = 23
exchange->b[i].id2 = 24
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 5
exchange->b[i].id1 = 11
exchange->b[i].id2 = 22
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 6
exchange->b[i].id1 = 13
exchange->b[i].id2 = 21
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 7
exchange->b[i].id1 = 13
exchange->b[i].id2 = 20
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 8
exchange->b[i].id1 = 19
exchange->b[i].id2 = 23
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 9
exchange->b[i].id1 = 11
exchange->b[i].id2 = 18
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 10
exchange->b[i].id1 = 17
exchange->b[i].id2 = 23
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 11
exchange->b[i].id1 = 16
exchange->b[i].id2 = 24
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 12
exchange->b[i].id1 = 15
exchange->b[i].id2 = 24
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 13
exchange->b[i].id1 = 12
exchange->b[i].id2 = 14
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 14
exchange->b[i].id1 = 10
exchange->b[i].id2 = 13
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 15
exchange->b[i].id1 = 12
exchange->b[i].id2 = 13
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 16
exchange->b[i].id1 = 12
exchange->b[i].id2 = 24
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 17
exchange->b[i].id1 = 11
exchange->b[i].id2 = 23
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 18
exchange->b[i].id1 = 10
exchange->b[i].id2 = 11
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 19
exchange->b[i].id1 = 1
exchange->b[i].id2 = 9
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 2
exchange->b[i].draw = 0
i = 20
exchange->b[i].id1 = 7
exchange->b[i].id2 = 8
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 21
exchange->b[i].id1 = 3
exchange->b[i].id2 = 7
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 22
exchange->b[i].id1 = 6
exchange->b[i].id2 = 1
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 23
exchange->b[i].id1 = 5
exchange->b[i].id2 = 6
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 2
exchange->b[i].draw = 0
i = 24
exchange->b[i].id1 = 4
exchange->b[i].id2 = 5
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 25
exchange->b[i].id1 = 3
exchange->b[i].id2 = 4
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 2
exchange->b[i].draw = 0
i = 26
exchange->b[i].id1 = 2
exchange->b[i].id2 = 3
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0
i = 27
exchange->b[i].id1 = 1
exchange->b[i].id2 = 2
exchange->b[i].atom1 = -1
exchange->b[i].atom2 = -1
exchange->b[i].type = 1
exchange->b[i].draw = 0