PC-Compounds ::= { { id { id cid 65277537 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 4, 14, 7, 14, 30, 8, 14, 8, 13, 35, 36, 8, 9, 10, 11, 12, 13, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 15, 16, 31, 32, 17, 33, 18, 34, 19, 37, 19, 38, 39 }, order { single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 12, bottom 13, below 20, parity any, 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 }, conformers { { x { { -16302, 10, -4 }, { 6903, 10, -4 }, { -11737, 10, -4 }, { -29171, 10, -4 }, { 22154, 10, -4 }, { -34128, 10, -4 }, { 16411, 10, -4 }, { -24732, 10, -4 }, { -48301, 10, -4 }, { -28193, 10, -4 }, { -35748, 10, -4 }, { 21851, 10, -4 }, { 27613, 10, -4 }, { -5895, 10, -4 }, { 23506, 10, -4 }, { 25199, 10, -4 }, { 28509, 10, -4 }, { 30202, 10, -4 }, { 31858, 10, -4 }, { 11051, 10, -4 }, { -47952, 10, -4 }, { -53265, 10, -4 }, { -5465, 10, -3 }, { -18338, 10, -4 }, { -26929, 10, -4 }, { -3465, 10, -3 }, { -39965, 10, -4 }, { -26101, 10, -4 }, { -42367, 10, -4 }, { 10393, 10, -4 }, { 34628, 10, -4 }, { 33345, 10, -4 }, { 21203, 10, -4 }, { 23969, 10, -4 }, { 29816, 10, -4 }, { 17055, 10, -4 }, { 29845, 10, -4 }, { 32815, 10, -4 }, { 35765, 10, -4 } }, y { { -17925, 10, -4 }, { -16369, 10, -4 }, { -3171, 10, -4 }, { -8495, 10, -4 }, { -35282, 10, -4 }, { 8176, 10, -4 }, { -11879, 10, -4 }, { -1609, 10, -4 }, { 8917, 10, -4 }, { 22422, 10, -4 }, { 3877, 10, -4 }, { 1735, 10, -4 }, { -22244, 10, -4 }, { -12005, 10, -4 }, { 5036, 10, -4 }, { 10963, 10, -4 }, { 17566, 10, -4 }, { 23492, 10, -4 }, { 26793, 10, -4 }, { -10932, 10, -4 }, { 1217, 10, -3 }, { -855, 10, -4 }, { 15996, 10, -4 }, { 22813, 10, -4 }, { 25795, 10, -4 }, { 29633, 10, -4 }, { -6217, 10, -4 }, { 377, 10, -3 }, { 107, 10, -2 }, { -23073, 10, -4 }, { -18932, 10, -4 }, { -23383, 10, -4 }, { -1982, 10, -4 }, { 8504, 10, -4 }, { -41777, 10, -4 }, { -34477, 10, -4 }, { 20122, 10, -4 }, { 30676, 10, -4 }, { 36545, 10, -4 } }, z { { 1789, 10, -3 }, { 4548, 10, -4 }, { -2198, 10, -4 }, { 12838, 10, -4 }, { -11107, 10, -4 }, { -4914, 10, -4 }, { -5583, 10, -4 }, { 2323, 10, -4 }, { 1206, 10, -4 }, { -4403, 10, -4 }, { -19655, 10, -4 }, { -1732, 10, -4 }, { -7403, 10, -4 }, { 5596, 10, -4 }, { 11719, 10, -4 }, { -1164, 10, -3 }, { 15261, 10, -4 }, { -8099, 10, -4 }, { 5352, 10, -4 }, { -15136, 10, -4 }, { 1167, 10, -3 }, { 947, 10, -4 }, { -4248, 10, -4 }, { -9192, 10, -4 }, { 5952, 10, -4 }, { -954, 10, -3 }, { -20378, 10, -4 }, { -24863, 10, -4 }, { -25108, 10, -4 }, { 11354, 10, -4 }, { -1515, 10, -3 }, { 1877, 10, -4 }, { 19685, 10, -4 }, { -22154, 10, -4 }, { -12828, 10, -4 }, { -19895, 10, -4 }, { 25733, 10, -4 }, { -15814, 10, -4 }, { 8109, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E40E6100000001" }, { 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 { 388335, 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 { 40836, 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 { "10165383 225 17765471950687526048", "10498660 4 18265053707252397757", "10608611 8 18334303079830836795", "11221954 11 18334011713534062849", "11615756 256 18335430053685660401", "11759241 127 18264764544621571359", "12633257 1 17531789346996329512", "12730499 353 18342187703768453891", "12788726 201 17184192739058245666", "13134695 92 18127410060324161750", "13294875 104 17677886842820462874", "13681431 1 17985282785018679054", "13764800 53 18187370986135955033", "13899415 180 17836629847740585262", "14250199 8 18341612556007405757", "14957384 54 17096063879492608285", "15295992 7 18190193295203498489", "18186145 218 18115867408767229927", "18219364 16 18056488484666456280", "18981168 100 18261126174355355369", "19049666 15 18335994081401137899", "21486144 27 18334577919457589159", "21524375 3 18123191470489576194", "21639500 275 18202005429813935914", "21947302 44 18335416846365312995", "22096605 113 18272926146134959783", "22749437 52 18260819402201171525", "23114952 82 18339089202406808302", "23526113 38 18118976797264556130", "23557571 272 17896335768828098843", "23559900 14 18261118439256574223", "238 59 18202004347566333206", "2748010 2 18187377531550212171", "3082319 5 14620250692166905624", "469060 322 17765988785588347783", "474 4 18334850611184195717", "495365 180 18343577451905484866", "5281201 14 18268712719030405957", "6049 1 18115611286655731939", "621550 34 18194419989599803499", "633830 44 18263355907339256301", "7097593 13 17024005199186462784", "7364860 26 18342738477573824542", "7471813 234 17702661030337963178", "7615 1 17060345071917406115", "7808743 9 17903082475282227700", "81228 2 17532957075932611595", "9981440 41 18197482116428900832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37494, 10, -2 }, { 781, 10, -2 }, { 321, 10, -2 }, { 158, 10, -2 }, { 546, 10, -2 }, { 1, 10, 0 }, { 1, 10, -1 }, { -428, 10, -2 }, { -83, 10, -2 }, { -295, 10, -2 }, { -45, 10, -2 }, { 13, 10, -2 }, { 25, 10, -2 }, { 185, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 765247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2207, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 114, 79, 116, 31, 39, 92, 78, 36, 111, 141, 139, 128, 48, 148, 136, 88, 121, 145, 106, 74, 102, 101, 33, 53, 66, 70, 107, 21, 131, 83, 120, 124, 96, 76, 143, 103, 14, 110, 16, 86, 99, 71, 108, 10, 140, 2, 93, 5, 119, 129, 149, 8, 115, 147, 52, 112, 109, 138, 25, 69, 150, 134, 29, 37, 42, 125, 104, 127, 47, 46, 73, 118, 54, 122, 130, 100, 50, 135, 89, 45, 56, 77, 146, 12, 95, 80, 22, 90, 17, 67, 123, 41, 117, 6, 3, 82, 81, 40, 62, 57, 91, 18, 133, 84, 63, 98, 142, 97, 26, 55, 27, 87, 72, 20, 9, 44, 24, 65, 7, 43, 13, 126, 68, 58, 28, 60, 23, 32, 35, 132, 4, 19, 51, 85, 49, 30, 64, 94, 144, 137, 15, 59, 61, 113, 75, 105, 11, 34, 38 } } } } }, 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 { "24", "1 0.18", "12 -0.14", "13 0.27", "14 0.46", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.85", "3 -0.57", "30 0.4", "33 0.15", "34 0.15", "35 0.36", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.51", "5 -0.99", "6 0.18", "7 0.51", "8 0.34" } }, { 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 { 5, 10, 0 } }, { 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 { "8", "1 2 donor", "1 5 cation", "1 5 donor", "3 2 3 14 cation", "3 3 4 8 cation", "4 6 9 10 11 hydrophobe", "5 1 3 4 8 14 rings", "6 12 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }