PC-Compounds ::= { { id { id cid 6917713 }, 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 }, element { o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 5, 9, 17, 56, 21, 57, 26, 6, 9, 12, 7, 16, 19, 8, 14, 27, 10, 13, 28, 21, 22, 11, 18, 29, 15, 17, 24, 13, 30, 31, 32, 33, 15, 34, 35, 36, 37, 23, 38, 39, 20, 25, 20, 40, 41, 42, 43, 44, 45, 46, 23, 47, 48, 49, 26, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, triple, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 9, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 16, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 5, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 18, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 17, bottom 15, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 20, bottom 11, below 25, 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, 55, 56, 57 }, conformers { { x { { 21131, 10, -4 }, { -56765, 10, -4 }, { 53965, 10, -4 }, { 5113, 10, -3 }, { 16807, 10, -4 }, { 11761, 10, -4 }, { -3096, 10, -4 }, { -11945, 10, -4 }, { 3144, 10, -3 }, { -26127, 10, -4 }, { -32787, 10, -4 }, { 8578, 10, -4 }, { -584, 10, -3 }, { -9632, 10, -4 }, { -24275, 10, -4 }, { 20707, 10, -4 }, { -47043, 10, -4 }, { -3662, 10, -3 }, { 12861, 10, -4 }, { -50118, 10, -4 }, { 40421, 10, -4 }, { 37656, 10, -4 }, { 35643, 10, -4 }, { -3385, 10, -3 }, { -48186, 10, -4 }, { 44185, 10, -4 }, { -2756, 10, -4 }, { -12412, 10, -4 }, { -25106, 10, -4 }, { 12316, 10, -4 }, { 8827, 10, -4 }, { -11786, 10, -4 }, { -612, 10, -3 }, { -9103, 10, -4 }, { -4044, 10, -4 }, { -24204, 10, -4 }, { -28535, 10, -4 }, { 18468, 10, -4 }, { 18217, 10, -4 }, { -35529, 10, -4 }, { -35933, 10, -4 }, { 6225, 10, -4 }, { 10431, 10, -4 }, { 23009, 10, -4 }, { -56758, 10, -4 }, { -55153, 10, -4 }, { 31615, 10, -4 }, { 39293, 10, -4 }, { 47316, 10, -4 }, { -40142, 10, -4 }, { -38317, 10, -4 }, { -24179, 10, -4 }, { -41181, 10, -4 }, { -46584, 10, -4 }, { -5831, 10, -3 }, { -65558, 10, -4 }, { 58902, 10, -4 } }, y { { -14053, 10, -4 }, { 12986, 10, -4 }, { -4757, 10, -4 }, { 3125, 10, -3 }, { -11801, 10, -4 }, { 2357, 10, -4 }, { 3267, 10, -4 }, { -8319, 10, -4 }, { -13709, 10, -4 }, { -6949, 10, -4 }, { 6545, 10, -4 }, { -23215, 10, -4 }, { -22054, 10, -4 }, { 17174, 10, -4 }, { 17743, 10, -4 }, { 12937, 10, -4 }, { 4334, 10, -4 }, { -17265, 10, -4 }, { 4968, 10, -4 }, { -10497, 10, -4 }, { -2051, 10, -4 }, { -27163, 10, -4 }, { 10604, 10, -4 }, { 908, 10, -3 }, { 6597, 10, -4 }, { 2199, 10, -3 }, { 1712, 10, -4 }, { -7574, 10, -4 }, { -769, 10, -3 }, { -32996, 10, -4 }, { -23232, 10, -4 }, { -30051, 10, -4 }, { -23658, 10, -4 }, { 2017, 10, -3 }, { 24751, 10, -4 }, { 16916, 10, -4 }, { 2757, 10, -3 }, { 13033, 10, -4 }, { 22953, 10, -4 }, { -26598, 10, -4 }, { -19742, 10, -4 }, { -1455, 10, -4 }, { 15345, 10, -4 }, { 3033, 10, -4 }, { -11304, 10, -4 }, { -15622, 10, -4 }, { -35321, 10, -4 }, { -29122, 10, -4 }, { -27913, 10, -4 }, { 1655, 10, -4 }, { 18903, 10, -4 }, { 8965, 10, -4 }, { 509, 10, -4 }, { 1714, 10, -3 }, { 4221, 10, -4 }, { 10016, 10, -4 }, { 3571, 10, -4 } }, z { { 13024, 10, -4 }, { -1816, 10, -4 }, { 172, 10, -4 }, { 474, 10, -4 }, { -505, 10, -4 }, { -3502, 10, -4 }, { 1543, 10, -4 }, { -4179, 10, -4 }, { 2977, 10, -4 }, { 1523, 10, -4 }, { -1986, 10, -4 }, { -5749, 10, -4 }, { 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"00698E5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 921097, 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 { 45769, 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 { "10411042 1 17762899871074449694", "11552529 35 17916298506390298695", "11578080 2 16628258073859657770", "12107183 9 17764593122668465961", "12236239 1 18186803569316234334", "12403259 226 18191300486233052772", "12403259 415 18187642479418876285", "12403814 3 17968096409317473453", "12633257 1 18342171116272401971", "12788726 201 17418106398593570896", "13140716 1 18410016515993570283", "13224815 77 18413390917184106207", "13583140 156 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-2 }, { -19, 10, -2 }, { -24, 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 { 1113761, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2773, 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 "2010.07.16" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.3", "12 0.09", "16 0.14", "17 0.28", "2 -0.68", "21 0.04", "22 0.09", "23 -0.07", "26 0.49", "3 -0.53", "4 -0.56", "5 -0.04", "56 0.4", "57 0.45", "6 0.09", "9 0.09" } }, { 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 { 18, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "5 10 11 17 18 20 rings", "6 5 6 7 8 12 13 rings", "6 7 8 10 11 14 15 rings", "7 1 5 6 9 16 21 23 rings" } } }, count { heavy-atom 26, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }