PC-Compounds ::= { { id { id cid 71540437 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24 }, aid2 { 12, 23, 11, 25, 13, 36, 16, 37, 23, 25, 8, 10, 13, 11, 16, 10, 12, 14, 26, 15, 17, 17, 20, 21, 18, 22, 19, 27, 19, 28, 29, 23, 30, 31, 32, 33, 24, 34, 25, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { -39979, 10, -4 }, { 18862, 10, -4 }, { 3842, 10, -4 }, { 9227, 10, -4 }, { -61134, 10, -4 }, { 23754, 10, -4 }, { 25, 10, -4 }, { 13919, 10, -4 }, { -2227, 10, -3 }, { -8766, 10, -4 }, { 23336, 10, -4 }, { -26559, 10, -4 }, { -4544, 10, -4 }, { -32061, 10, -4 }, { 36726, 10, -4 }, { 18041, 10, -4 }, { -17913, 10, -4 }, { 40773, 10, -4 }, { 31434, 10, -4 }, { -44757, 10, -4 }, { -27782, 10, -4 }, { 46008, 10, -4 }, { -49436, 10, -4 }, { 4169, 10, -3 }, { 27564, 10, -4 }, { -4952, 10, -4 }, { -21661, 10, -4 }, { 51148, 10, -4 }, { 34763, 10, -4 }, { -52258, 10, -4 }, { -20045, 10, -4 }, { -3611, 10, -3 }, { -23887, 10, -4 }, { 56443, 10, -4 }, { 48559, 10, -4 }, { -1162, 10, -4 }, { 13956, 10, -4 } }, y { { 1812, 10, -4 }, { 14337, 10, -4 }, { -9312, 10, -4 }, { -32478, 10, -4 }, { 7158, 10, -4 }, { 36608, 10, -4 }, { -6229, 10, -4 }, { -9023, 10, -4 }, { -532, 10, -4 }, { -3284, 10, -4 }, { 1238, 10, -4 }, { -844, 10, -4 }, { -6471, 10, -4 }, { 2638, 10, -4 }, { -1215, 10, -4 }, { -22073, 10, -4 }, { -3767, 10, -4 }, { -14328, 10, -4 }, { -24723, 10, -4 }, { 5119, 10, -4 }, { 3055, 10, -4 }, { 9961, 10, -4 }, { 4828, 10, -4 }, { 22337, 10, -4 }, { 25188, 10, -4 }, { -3157, 10, -4 }, { -3905, 10, -4 }, { -16602, 10, -4 }, { -34867, 10, -4 }, { 7495, 10, -4 }, { 10655, 10, -4 }, { 5537, 10, -4 }, { -6673, 10, -4 }, { 809, 10, -3 }, { 30729, 10, -4 }, { -8994, 10, -4 }, { -40723, 10, -4 } }, z { { 11497, 10, -4 }, { 2014, 10, -4 }, { 26317, 10, -4 }, { -2605, 10, -4 }, { 4658, 10, -4 }, { 4159, 10, -4 }, { 2787, 10, -4 }, { -268, 10, -4 }, { -5165, 10, -4 }, { -7699, 10, -4 }, { -666, 10, -4 }, { 8113, 10, -4 }, { 15953, 10, -4 }, { -15649, 10, -4 }, { -3593, 10, -4 }, { -2874, 10, -4 }, { 18676, 10, -4 }, { -6191, 10, -4 }, { -5827, 10, -4 }, { -12138, 10, -4 }, { -30025, 10, -4 }, { -384, 10, -3 }, { 1822, 10, -4 }, { -1292, 10, -4 }, { 1835, 10, -4 }, { -17891, 10, -4 }, { 28874, 10, -4 }, { -851, 10, -3 }, { -7873, 10, -4 }, { -19622, 10, -4 }, { -31562, 10, -4 }, { -36701, 10, -4 }, { -3321, 10, -3 }, { -6116, 10, -4 }, { -1458, 10, -4 }, { 3465, 10, -3 }, { -4664, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04439ED500000001" }, { 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 { 902405, 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 { 40651, 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 17979642226144599854", "11582403 64 17679270157360397050", "11725454 13 17967522510754144138", "12236239 1 17489588926764842422", "12403259 415 17603864477348401205", "12730499 353 18334584542107476443", "13009979 54 16986884432629329710", "13134695 92 18337952282167915158", "13402501 40 18040152928812276340", "13617811 41 15698007314952825273", "13782708 43 17749678398131545491", "13911987 19 18120404028436255254", "14115302 16 17203885254092975231", "16752209 62 15841275852867464083", "1813 80 17628650652294738150", "18219364 16 18265625458073317352", "19862831 5 17203894088692769540", "19930381 70 18268145542660860221", "20511986 3 17346586483026897880", "20600515 1 16443636808084990925", "20645477 70 18410859819926616990", "21033648 29 17749097894498819429", "21033650 10 15410078221312165106", "21639500 275 18413108385687547766", "22122407 14 18200611206874975057", "221357 26 18337391534979153597", "22956985 138 14491573605381189433", "23557571 272 17531543082414446475", "23559900 14 18412548695382676642", "23569914 2 17759472852308142357", "238 59 18411127069987012940", "3004659 81 16916791734425716814", "341906 21 15864063248263797141", "350125 39 17763758976396886946", "474 4 18342459283034870048", "495365 180 18410854391156111112", "574716 61 18060131063741905709", "70251023 43 17982743969799910814", "7471813 234 17917429762078615936", "77492 1 17417819404884226506", "7808743 9 16734122308756027508", "8272917 22 18343308037154925470", "9981440 41 16481317218167585656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47927, 10, -2 }, { 1008, 10, -2 }, { 263, 10, -2 }, { 179, 10, -2 }, { 741, 10, -2 }, { 63, 10, -2 }, { 17, 10, -2 }, { 373, 10, -2 }, { 173, 10, -2 }, { -453, 10, -2 }, { -1, 10, -2 }, { 207, 10, -2 }, { -19, 10, -2 }, { 74, 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 { 1082446, 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 { 2509, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2 } } } } }, 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 { "32", "1 -0.23", "10 -0.15", "11 0.08", "12 0.08", "13 0.08", "14 -0.17", "15 0.03", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.14", "21 0.14", "22 -0.18", "23 0.71", "24 -0.14", "25 0.71", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "9 0.03" } }, { 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 { 1, 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 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 1 9 12 14 20 23 rings", "6 2 11 15 22 24 25 rings", "6 7 9 10 12 13 17 rings", "6 8 11 15 16 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 59 } } }