PC-Compounds ::= { { id { id cid 11869527 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22 }, aid2 { 7, 53, 22, 54, 4, 7, 9, 14, 5, 11, 23, 6, 13, 24, 8, 10, 25, 12, 18, 15, 16, 19, 10, 26, 27, 28, 29, 12, 30, 31, 32, 33, 17, 34, 35, 36, 37, 38, 17, 20, 21, 39, 40, 41, 42, 43, 44, 45, 46, 47, 22, 48, 49, 22, 50, 51, 52 }, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 9, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 11, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 13, bottom 6, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 10, bottom 8, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 12, bottom 3, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 16, bottom 15, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 21, bottom 20, below 52, parity counterclockwise, 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 }, conformers { { x { { -47983, 10, -4 }, { 55437, 10, -4 }, { -26407, 10, -4 }, { -18842, 10, -4 }, { -3702, 10, -4 }, { 3066, 10, -4 }, { -3608, 10, -3 }, { 18314, 10, -4 }, { -1666, 10, -3 }, { -5026, 10, -4 }, { -26049, 10, -4 }, { -39409, 10, -4 }, { 3322, 10, -4 }, { -34618, 10, -4 }, { 24976, 10, -4 }, { 20384, 10, -4 }, { 18196, 10, -4 }, { -3022, 10, -3 }, { 25193, 10, -4 }, { 396, 10, -2 }, { 35021, 10, -4 }, { 41485, 10, -4 }, { -20044, 10, -4 }, { -2356, 10, -4 }, { 2903, 10, -4 }, { -12286, 10, -4 }, { -2203, 10, -3 }, { -8866, 10, -4 }, { 1245, 10, -4 }, { -20371, 10, -4 }, { -27393, 10, -4 }, { -46701, 10, -4 }, { -43727, 10, -4 }, { 835, 10, -4 }, { -175, 10, -4 }, { -39834, 10, -4 }, { -28202, 10, -4 }, { -42094, 10, -4 }, { 14434, 10, -4 }, { 16866, 10, -4 }, { 23484, 10, -4 }, { -20651, 10, -4 }, { -28904, 10, -4 }, { -37184, 10, -4 }, { 35861, 10, -4 }, { 24326, 10, -4 }, { 20671, 10, -4 }, { 43586, 10, -4 }, { 45602, 10, -4 }, { 40847, 10, -4 }, { 35583, 10, -4 }, { 37194, 10, -4 }, { -5363, 10, -3 }, { 5933, 10, -3 } }, y { { 9397, 10, -4 }, { 732, 10, -4 }, { 4711, 10, -4 }, { -8738, 10, -4 }, { -7983, 10, -4 }, { 3507, 10, -4 }, { 1607, 10, -4 }, { 5035, 10, -4 }, { 16384, 10, -4 }, { 1669, 10, -3 }, { -19372, 10, -4 }, { -13201, 10, -4 }, { -2123, 10, -3 }, { 8122, 10, -4 }, { -866, 10, -3 }, { 12739, 10, -4 }, { -20266, 10, -4 }, { 3788, 10, -4 }, { 12636, 10, -4 }, { -8488, 10, -4 }, { 13223, 10, -4 }, { -633, 10, -4 }, { -11622, 10, -4 }, { -6187, 10, -4 }, { 349, 10, -4 }, { 1572, 10, -3 }, { 25944, 10, -4 }, { 18655, 10, -4 }, { 25366, 10, -4 }, { -21736, 10, -4 }, { -28732, 10, -4 }, { -14594, 10, -4 }, { -17913, 10, -4 }, { -24429, 10, -4 }, { -29109, 10, -4 }, { 17701, 10, -4 }, { 8872, 10, -4 }, { 442, 10, -4 }, { 8076, 10, -4 }, { 23076, 10, -4 }, { -29639, 10, -4 }, { -1299, 10, -4 }, { 14465, 10, -4 }, { 147, 10, -4 }, { 14355, 10, -4 }, { 7041, 10, -4 }, { 22482, 10, -4 }, { -18623, 10, -4 }, { -422, 10, -3 }, { 19806, 10, -4 }, { 17904, 10, -4 }, { -6262, 10, -4 }, { 5905, 10, -4 }, { 5771, 10, -4 } }, z { { 7924, 10, -4 }, { 14262, 10, -4 }, { -3226, 10, -4 }, { -5746, 10, -4 }, { -286, 10, -3 }, { -10723, 10, -4 }, { 8714, 10, -4 }, { -6834, 10, -4 }, { -519, 10, -4 }, { -10413, 10, -4 }, { 2772, 10, -4 }, { 6562, 10, -4 }, { -6372, 10, -4 }, { -15993, 10, -4 }, { -4908, 10, -4 }, { 6525, 10, -4 }, { -5121, 10, -4 }, { 2273, 10, -3 }, { -18474, 10, -4 }, { -122, 10, -3 }, { 11156, 10, -4 }, { 11764, 10, -4 }, { -16286, 10, -4 }, { 7894, 10, -4 }, { -21287, 10, -4 }, { 9497, 10, -4 }, { -84, 10, -3 }, { -20497, 10, -4 }, { -8197, 10, -4 }, { 11845, 10, -4 }, { -2748, 10, -4 }, { -1507, 10, -4 }, { 15457, 10, -4 }, { -16561, 10, -4 }, { 401, 10, -4 }, { -14953, 10, -4 }, { -24835, 10, -4 }, { -1824, 10, -3 }, { 14481, 10, -4 }, { 5711, 10, -4 }, { -3586, 10, -4 }, { 24186, 10, -4 }, { 24811, 10, -4 }, { 30379, 10, -4 }, { -16779, 10, -4 }, { -27866, 10, -4 }, { -20059, 10, -4 }, { 161, 10, -4 }, { -9338, 10, -4 }, { 4594, 10, -4 }, { 21064, 10, -4 }, { 2014, 10, -3 }, { 833, 10, -4 }, { 6912, 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 "00B51D5700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820107, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40716, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18201145611895010408", "10646746 165 17489319563521780752", "11132069 177 18410013230021439175", "11370993 70 18202003218101028987", "11640471 11 17060345093502895027", "11796584 16 15430033244986202163", "12077114 3 18114170904937582727", "12236239 1 13984669122755537293", "12251169 10 18335422361187801582", "12363563 72 17313392252859216969", "12507557 5 18343298188720952353", "12553582 1 18335997431734299741", "12633257 1 18272360997448583152", "12644460 14 17604722191345320292", "12670546 177 9871746918831151674", "128620 24 10375869697098901412", "13140716 1 18337111279688290924", "13224815 77 18408890662945758901", "13583140 156 18272357702791733934", "13675066 3 18409729556105869038", "13693222 15 18114471140410699743", "14081887 123 18341897381037475851", "14178342 30 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940116, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2448, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.68", "13 0.14", "15 -0.28", "17 -0.29", "2 -0.68", "20 0.14", "22 0.28", "41 0.15", "53 0.4", "54 0.4", "7 0.28", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "5 3 4 7 11 12 rings", "6 3 4 5 6 9 10 rings", "6 5 6 8 13 15 17 rings", "6 8 15 16 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }