PC-Compounds ::= { { id { id cid 122738 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 38, 38, 40, 41, 41 }, aid2 { 16, 23, 18, 21, 14, 51, 20, 56, 24, 59, 27, 60, 26, 61, 33, 64, 37, 65, 39, 66, 40, 67, 42, 68, 14, 15, 17, 43, 16, 44, 18, 24, 25, 45, 23, 26, 19, 22, 27, 21, 22, 46, 29, 47, 48, 49, 30, 28, 32, 34, 31, 28, 50, 35, 36, 33, 52, 33, 53, 37, 54, 38, 55, 40, 57, 41, 58, 39, 39, 62, 42, 42, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 17, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 25, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 21, bottom 22, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 20, bottom 29, below 47, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -33226, 10, -4 }, { 20156, 10, -4 }, { -9564, 10, -4 }, { 44888, 10, -4 }, { -19995, 10, -4 }, { 13766, 10, -4 }, { 4806, 10, -4 }, { -37106, 10, -4 }, { -42134, 10, -4 }, { -52801, 10, -4 }, { 49391, 10, -4 }, { 61759, 10, -4 }, { -4776, 10, -4 }, { -11781, 10, -4 }, { 351, 10, -4 }, { -26839, 10, -4 }, { -13618, 10, -4 }, { 12951, 10, -4 }, { 17748, 10, -4 }, { 39855, 10, -4 }, { 31242, 10, -4 }, { 31375, 10, -4 }, { -27046, 10, -4 }, { -7653, 10, -4 }, { -33787, 10, -4 }, { -8254, 10, -4 }, { 9571, 10, -4 }, { -3066, 10, -4 }, { 39405, 10, -4 }, { -34872, 10, -4 }, { -16132, 10, -4 }, { -34808, 10, -4 }, { -29433, 10, -4 }, { -39134, 10, -4 }, { 40694, 10, -4 }, { 45607, 10, -4 }, { -41196, 10, -4 }, { -45521, 10, -4 }, { -46552, 10, -4 }, { 48203, 10, -4 }, { 53114, 10, -4 }, { 54412, 10, -4 }, { 3854, 10, -4 }, { -7225, 10, -4 }, { -28522, 10, -4 }, { 48498, 10, -4 }, { 26943, 10, -4 }, { 30057, 10, -4 }, { 36489, 10, -4 }, { -9332, 10, -4 }, { -13917, 10, -4 }, { -45247, 10, -4 }, { -11883, 10, -4 }, { -30603, 10, -4 }, { -38378, 10, -4 }, { 51898, 10, -4 }, { 35958, 10, -4 }, { 44688, 10, -4 }, { -24059, 10, -4 }, { 6815, 10, -4 }, { 6683, 10, -4 }, { -49654, 10, -4 }, { 57902, 10, -4 }, { -31741, 10, -4 }, { -37878, 10, -4 }, { -5259, 10, -3 }, { 44435, 10, -4 }, { 65291, 10, -4 } }, y { { -4447, 10, -4 }, { -1091, 10, -4 }, { 11853, 10, -4 }, { -14153, 10, -4 }, { -24987, 10, -4 }, { -24811, 10, -4 }, { -34562, 10, -4 }, { -47334, 10, -4 }, { 41346, 10, -4 }, { 5357, 10, -3 }, { 6436, 10, -4 }, { 30853, 10, -4 }, { -8751, 10, -4 }, { 4972, 10, -4 }, { -12973, 10, -4 }, { 3382, 10, -4 }, { -19047, 10, -4 }, { -8849, 10, -4 }, { -12922, 10, -4 }, { -3276, 10, -4 }, { 5911, 10, -4 }, { -8782, 10, -4 }, { -16337, 10, -4 }, { -20935, 10, -4 }, { 16828, 10, -4 }, { -3148, 10, -3 }, { -20838, 10, -4 }, { -24831, 10, -4 }, { 12563, 10, -4 }, { -25801, 10, -4 }, { -40968, 10, -4 }, { 2302, 10, -3 }, { -38119, 10, -4 }, { 22941, 10, -4 }, { 6413, 10, -4 }, { 24811, 10, -4 }, { 3537, 10, -3 }, { 35289, 10, -4 }, { 41505, 10, -4 }, { 12525, 10, -4 }, { 30923, 10, -4 }, { 24782, 10, -4 }, { -7693, 10, -4 }, { 1128, 10, -3 }, { -1822, 10, -4 }, { 2031, 10, -4 }, { 1392, 10, -3 }, { -1038, 10, -4 }, { -1737, 10, -3 }, { -31004, 10, -4 }, { 6804, 10, -4 }, { -23577, 10, -4 }, { -50564, 10, -4 }, { 18238, 10, -4 }, { 18334, 10, -4 }, { -10679, 10, -4 }, { -3176, 10, -4 }, { 29681, 10, -4 }, { -30415, 10, -4 }, { -30188, 10, -4 }, { -43521, 10, -4 }, { 40027, 10, -4 }, { 40467, 10, -4 }, { -55262, 10, -4 }, { 35665, 10, -4 }, { 56386, 10, -4 }, { -1932, 10, -4 }, { 39229, 10, -4 } }, z { { -11163, 10, -4 }, { 514, 10, -3 }, { -15935, 10, -4 }, { 12012, 10, -4 }, { 13499, 10, -4 }, { 469, 10, -2 }, { -12304, 10, -4 }, { -30736, 10, -4 }, { 26001, 10, -4 }, { 3438, 10, -4 }, { -34522, 10, -4 }, { -29713, 10, -4 }, { -4282, 10, -4 }, { -3563, 10, -4 }, { 9438, 10, -4 }, { -985, 10, -4 }, { -11069, 10, -4 }, { 13851, 10, -4 }, { 26365, 10, -4 }, { 19779, 10, -4 }, { 11014, 10, -4 }, { 31227, 10, -4 }, { -14033, 10, -4 }, { 17615, 10, -4 }, { 232, 10, -4 }, { -14808, 10, -4 }, { 34543, 10, -4 }, { 30178, 10, -4 }, { 89, 10, -4 }, { -20713, 10, -4 }, { -21334, 10, -4 }, { 12676, 10, -4 }, { -24297, 10, -4 }, { -11095, 10, -4 }, { -12354, 10, -4 }, { 2516, 10, -4 }, { 13797, 10, -4 }, { -9975, 10, -4 }, { 247, 10, -3 }, { -22396, 10, -4 }, { -7524, 10, -4 }, { -1998, 10, -3 }, { -1102, 10, -3 }, { 4166, 10, -4 }, { 8523, 10, -4 }, { 23945, 10, -4 }, { 1721, 10, -3 }, { 38881, 10, -4 }, { 35733, 10, -4 }, { 36572, 10, -4 }, { -2301, 10, -3 }, { -23098, 10, -4 }, { -24182, 10, -4 }, { 2149, 10, -3 }, { -20904, 10, -4 }, { 6246, 10, -4 }, { -14307, 10, -4 }, { 12187, 10, -4 }, { 20468, 10, -4 }, { 51065, 10, -4 }, { -15589, 10, -4 }, { -18837, 10, -4 }, { -5507, 10, -4 }, { -32459, 10, -4 }, { 3265, 10, -3 }, { 1275, 10, -3 }, { -34375, 10, -4 }, { -26254, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001DF7200000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1347637, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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-796, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1788776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 41, 20, 17, 47, 4, 11, 52, 15, 9, 28, 6, 25, 10, 12, 51, 36, 2, 40, 44, 23, 35, 27, 43, 49, 26, 16, 31, 32, 42, 18, 3, 29, 24, 22, 13, 48, 37, 8, 1, 39, 14, 34, 46, 50, 45, 5, 38, 30, 21, 33, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 -0.36", "10 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source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 1 13 14 16 17 23 rings", "6 15 18 19 24 27 28 rings", "6 17 23 26 30 31 33 rings", "6 2 18 19 20 21 22 rings", "6 25 32 34 37 38 39 rings", "6 29 35 36 40 41 42 rings" } } }, count { heavy-atom 42, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 986 } } }