PC-Compounds ::= { { id { id cid 68795 }, 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, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 10, 51, 13, 52, 25, 26, 54, 26, 7, 10, 11, 17, 8, 12, 27, 9, 16, 28, 13, 14, 29, 15, 20, 13, 30, 31, 15, 32, 33, 34, 19, 21, 22, 35, 36, 18, 37, 38, 39, 40, 41, 19, 42, 43, 23, 44, 45, 46, 47, 48, 49, 24, 50, 25, 53, 25, 26 }, order { single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 13, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 15, bottom 6, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 19, bottom 21, below 22, 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 }, conformers { { x { { -53465, 10, -4 }, { -7494, 10, -4 }, { 48725, 10, -4 }, { 50432, 10, -4 }, { 44485, 10, -4 }, { -30574, 10, -4 }, { -24128, 10, -4 }, { -11382, 10, -4 }, { -738, 10, -4 }, { -43259, 10, -4 }, { -20285, 10, -4 }, { -35831, 10, -4 }, { -653, 10, -3 }, { 13237, 10, -4 }, { -47844, 10, -4 }, { -6014, 10, -4 }, { -35055, 10, -4 }, { 742, 10, -3 }, { 17308, 10, -4 }, { -4106, 10, -3 }, { 13, 10, -1 }, { 23528, 10, -4 }, { 28683, 10, -4 }, { 34896, 10, -4 }, { 38312, 10, -4 }, { 43632, 10, -4 }, { -21017, 10, -4 }, { -13686, 10, -4 }, { 106, 10, -3 }, { -18419, 10, -4 }, { -24396, 10, -4 }, { -34096, 10, -4 }, { -37691, 10, -4 }, { 372, 10, -4 }, { -56423, 10, -4 }, { -50958, 10, -4 }, { -13194, 10, -4 }, { -4984, 10, -4 }, { -38448, 10, -4 }, { -271, 10, -2 }, { -43366, 10, -4 }, { 6236, 10, -4 }, { 10963, 10, -4 }, { -38348, 10, -4 }, { -50382, 10, -4 }, { -33388, 10, -4 }, { 4498, 10, -4 }, { 12575, 10, -4 }, { 221, 10, -2 }, { 21331, 10, -4 }, { -50024, 10, -4 }, { -10639, 10, -4 }, { 31191, 10, -4 }, { 56412, 10, -4 } }, y { { 14291, 10, -4 }, { 16209, 10, -4 }, { -11005, 10, -4 }, { 1472, 10, -3 }, { 26225, 10, -4 }, { 582, 10, -3 }, { -7375, 10, -4 }, { -1114, 10, -3 }, { 22, 10, -3 }, { 6172, 10, -4 }, { 17117, 10, -4 }, { -17154, 10, -4 }, { 14347, 10, -4 }, { -3363, 10, -4 }, { -8672, 10, -4 }, { -24729, 10, -4 }, { 554, 10, -3 }, { -2827, 10, -3 }, { -17124, 10, -4 }, { 11407, 10, -4 }, { -4039, 10, -4 }, { 7263, 10, -4 }, { -19444, 10, -4 }, { 5036, 10, -4 }, { -8617, 10, -4 }, { 16564, 10, -4 }, { -6232, 10, -4 }, { -12156, 10, -4 }, { 596, 10, -4 }, { 18517, 10, -4 }, { 26573, 10, -4 }, { -2554, 10, -3 }, { -2133, 10, -3 }, { 22016, 10, -4 }, { -10397, 10, -4 }, { -11726, 10, -4 }, { -32663, 10, -4 }, { -2461, 10, -3 }, { 15462, 10, -4 }, { 2514, 10, -4 }, { -1376, 10, -4 }, { -30098, 10, -4 }, { -37707, 10, -4 }, { 22021, 10, -4 }, { 10772, 10, -4 }, { 5843, 10, -4 }, { -9766, 10, -4 }, { 5892, 10, -4 }, { -8803, 10, -4 }, { 17356, 10, -4 }, { 23364, 10, -4 }, { 25272, 10, -4 }, { -29321, 10, -4 }, { 22236, 10, -4 } }, z { { 244, 10, -3 }, { -19413, 10, -4 }, { 12534, 10, -4 }, { 15875, 10, -4 }, { -2975, 10, -4 }, { -945, 10, -4 }, { 3744, 10, -4 }, { -3993, 10, -4 }, { -1985, 10, -4 }, { 8227, 10, -4 }, { 1125, 10, -4 }, { 3885, 10, -4 }, { -5354, 10, -4 }, { -8443, 10, -4 }, { 849, 10, -3 }, { 877, 10, -4 }, { -1584, 10, -3 }, { -5374, 10, -4 }, { -3112, 10, -4 }, { 22477, 10, -4 }, { -23879, 10, -4 }, { -4787, 10, -4 }, { 3612, 10, -4 }, { 194, 10, -3 }, { 6501, 10, -4 }, { 4373, 10, -4 }, { 14244, 10, -4 }, { -14647, 10, -4 }, { 8902, 10, -4 }, { 11836, 10, -4 }, { -2621, 10, -4 }, { 10706, 10, -4 }, { -6073, 10, -4 }, { -1664, 10, -4 }, { 1885, 10, -4 }, { 18546, 10, -4 }, { -1515, 10, -4 }, { 11811, 10, -4 }, { -19038, 10, -4 }, { -22673, 10, -4 }, { -17577, 10, -4 }, { -16115, 10, -4 }, { -105, 10, -3 }, { 22422, 10, -4 }, { 28221, 10, -4 }, { 27928, 10, -4 }, { -27705, 10, -4 }, { -28481, 10, -4 }, { -27762, 10, -4 }, { -8224, 10, -4 }, { 1791, 10, -4 }, { -20998, 10, -4 }, { 7337, 10, -4 }, { 1787, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00010CBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 978093, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61061, 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 { "11132069 177 18260838072745260319", "11796584 16 14201407070704120643", "12035759 4 10519447193887314710", "12390115 104 18196382644025879764", "12403259 415 18261673679669742556", "12422481 6 18040437651000326101", "12553582 1 18115894965388119181", "12633257 1 18411695461648284538", "12892183 10 18040713688416551698", "13140716 1 18335425642669948947", "13224815 77 18408610248984394735", "13675066 3 17603588517099077213", "14178342 30 18336841831242702739", "14223421 5 18336828567792777710", "14251751 18 13840270341794009977", "14289901 80 16917072110038362391", "14341114 176 18336827499021108810", "14341114 328 18131634482259942465", "14787075 74 18060137695429697753", "14790565 3 17901959856830704388", "14840074 17 17387139869589780892", "15163728 17 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urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2736, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.68", "10 0.28", "13 0.28", "14 0.28", "18 0.14", "19 -0.28", "2 -0.68", "22 -0.29", "23 -0.14", "24 0.03", "25 0.54", "26 0.71", "3 -0.57", "4 -0.65", "5 -0.57", "50 0.15", "51 0.4", "52 0.4", "53 0.15", "54 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 26 anion", "5 6 7 10 12 15 rings", "6 14 19 22 23 24 25 rings", "6 6 7 8 9 11 13 rings", "6 8 9 14 16 18 19 rings" } } }, count { heavy-atom 26, 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 3 } } }