PC-Compounds ::= { { id { id cid 71041988 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 14, 11, 37, 13, 38, 15, 40, 12, 16, 17, 17, 18, 16, 23, 19, 20, 45, 19, 23, 25, 26, 48, 12, 13, 31, 32, 14, 33, 15, 34, 35, 36, 18, 39, 19, 21, 41, 42, 22, 43, 44, 24, 26, 46, 25, 27, 28, 47, 29, 49, 30, 50, 30, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 34, 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 }, conformers { { x { { 39145, 10, -4 }, { 53818, 10, -4 }, { 4874, 10, -3 }, { 52661, 10, -4 }, { 21369, 10, -4 }, { 4352, 10, -4 }, { 12186, 10, -4 }, { -21157, 10, -4 }, { -10282, 10, -4 }, { -56754, 10, -4 }, { 45889, 10, -4 }, { 34943, 10, -4 }, { 54233, 10, -4 }, { 52563, 10, -4 }, { 54645, 10, -4 }, { 11702, 10, -4 }, { 16489, 10, -4 }, { 1237, 10, -4 }, { -10073, 10, -4 }, { -33049, 10, -4 }, { -42378, 10, -4 }, { -46437, 10, -4 }, { 698, 10, -4 }, { -41092, 10, -4 }, { -47735, 10, -4 }, { -56043, 10, -4 }, { -31209, 10, -4 }, { -44979, 10, -4 }, { -28346, 10, -4 }, { -35137, 10, -4 }, { 41848, 10, -4 }, { 33471, 10, -4 }, { 64774, 10, -4 }, { 59131, 10, -4 }, { 47363, 10, -4 }, { 64773, 10, -4 }, { 48004, 10, -4 }, { 49595, 10, -4 }, { 22149, 10, -4 }, { 54087, 10, -4 }, { -30714, 10, -4 }, { -38183, 10, -4 }, { -37697, 10, -4 }, { -51428, 10, -4 }, { -20671, 10, -4 }, { 18, 10, -3 }, { -62434, 10, -4 }, { -62992, 10, -4 }, { -25819, 10, -4 }, { -50259, 10, -4 }, { -20732, 10, -4 }, { -32752, 10, -4 } }, y { { -11893, 10, -4 }, { 16521, 10, -4 }, { -1113, 10, -4 }, { -36135, 10, -4 }, { 3874, 10, -4 }, { 1054, 10, -4 }, { 21344, 10, -4 }, { 17421, 10, -4 }, { 27647, 10, -4 }, { -12393, 10, -4 }, { 10447, 10, -4 }, { 186, 10, -3 }, { 496, 10, -4 }, { -1227, 10, -3 }, { -25208, 10, -4 }, { 12688, 10, -4 }, { -2884, 10, -4 }, { 10782, 10, -4 }, { 18679, 10, -4 }, { 25289, 10, -4 }, { 19261, 10, -4 }, { 5066, 10, -4 }, { 28412, 10, -4 }, { -6762, 10, -4 }, { -17571, 10, -4 }, { 1279, 10, -4 }, { -9316, 10, -4 }, { -30861, 10, -4 }, { -2256, 10, -3 }, { -33152, 10, -4 }, { 18474, 10, -4 }, { 4108, 10, -4 }, { 3276, 10, -4 }, { -12052, 10, -4 }, { -26256, 10, -4 }, { -25752, 10, -4 }, { 22468, 10, -4 }, { 7412, 10, -4 }, { -10536, 10, -4 }, { -44265, 10, -4 }, { 35709, 10, -4 }, { 25541, 10, -4 }, { 19637, 10, -4 }, { 25432, 10, -4 }, { 10451, 10, -4 }, { 35695, 10, -4 }, { 7071, 10, -4 }, { -17897, 10, -4 }, { -1195, 10, -4 }, { -39113, 10, -4 }, { -24589, 10, -4 }, { -4336, 10, -3 } }, z { { -5855, 10, -4 }, { -1061, 10, -3 }, { 20417, 10, -4 }, { -1897, 10, -4 }, { -511, 10, -4 }, { 13611, 10, -4 }, { -1467, 10, -3 }, { 1118, 10, -3 }, { -752, 10, -3 }, { 11439, 10, -4 }, { -431, 10, -4 }, { -6888, 10, -4 }, { 7399, 10, -4 }, { -734, 10, -4 }, { 6928, 10, -4 }, { -4433, 10, -4 }, { 10358, 10, -4 }, { 4449, 10, -4 }, { 2631, 10, -4 }, { 977, 10, -3 }, { -724, 10, -4 }, { 2415, 10, -4 }, { -15423, 10, -4 }, { -3418, 10, -4 }, { 2417, 10, -4 }, { 11509, 10, -4 }, { -13131, 10, -4 }, { -99, 10, -3 }, { -16639, 10, -4 }, { -10648, 10, -4 }, { 583, 10, -3 }, { -17515, 10, -4 }, { 8363, 10, -4 }, { -9525, 10, -4 }, { 15033, 10, -4 }, { 11035, 10, -4 }, { -15651, 10, -4 }, { 25016, 10, -4 }, { 15488, 10, -4 }, { 3245, 10, -4 }, { 7284, 10, -4 }, { 19459, 10, -4 }, { -10633, 10, -4 }, { -1396, 10, -4 }, { 18528, 10, -4 }, { -23446, 10, -4 }, { 18027, 10, -4 }, { 17178, 10, -4 }, { -17922, 10, -4 }, { 3668, 10, -4 }, { -24123, 10, -4 }, { -13522, 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 "043C03C400000001" }, { 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 { 645274, 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 { 97128, 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 { "10939801 23 18127976506296292932", "11135609 99 18199748051872130318", "11524674 6 17346030070371832607", "117089 54 17974301107873690179", "11756154 67 17693665814644502014", "12174731 88 18191577549941402986", "12422481 6 18201717306433820070", "12633257 1 15913050988402113507", "13583140 156 17060328596639207816", "15064986 96 18199201607504271507", "15183329 4 18408602578136315918", "15361156 5 17970084270331844084", "15685185 35 17321844392602179300", "15728490 83 18336553815084392715", "16110190 28 18413393120618464603", "17349148 13 17095520661046167344", "1813 80 18187080684690299372", "22950370 63 18409166648954440655", "229767 44 18343303639414817703", "23559900 14 18342728646568472377", "2838139 119 9439415626384146079", "338550 245 18410577245559695382", "5085150 59 18200869583627590101", "5104073 3 18130503038204273552", "5326457 24 18411704266188887898", "6437827 68 18199186196106623806", "7970288 3 18266457788286652387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56402, 10, -2 }, { 1512, 10, -2 }, { 383, 10, -2 }, { 143, 10, -2 }, { 874, 10, -2 }, { 169, 10, -2 }, { 3, 10, -2 }, { 914, 10, -2 }, { -304, 10, -2 }, { -146, 10, -2 }, { 108, 10, -2 }, { -6, 10, -2 }, { -16, 10, -2 }, { -174, 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 { 1243792, 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 { 3, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 112, 91, 94, 84, 21, 106, 95, 45, 10, 126, 87, 125, 53, 138, 7, 107, 79, 59, 104, 38, 118, 49, 52, 17, 24, 12, 140, 122, 129, 9, 83, 56, 102, 61, 113, 88, 142, 35, 62, 15, 145, 26, 96, 43, 147, 124, 92, 32, 109, 34, 40, 151, 74, 4, 75, 67, 19, 148, 130, 44, 36, 27, 5, 72, 120, 100, 86, 119, 28, 98, 136, 66, 65, 134, 37, 105, 137, 97, 144, 114, 128, 57, 152, 139, 117, 70, 22, 143, 8, 58, 64, 69, 108, 13, 121, 30, 103, 46, 18, 3, 123, 20, 90, 33, 76, 29, 153, 141, 11, 23, 42, 71, 89, 149, 25, 60, 78, 110, 135, 31, 82, 111, 127, 85, 41, 99, 146, 101, 132, 48, 14, 54, 68, 133, 73, 131, 63, 50, 115, 80, 16, 116, 47, 77, 2, 51, 93, 81, 39, 150, 55, 6 } } } } }, 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 { "41", "1 -0.56", "10 0.03", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.68", "20 0.37", "21 0.18", "22 -0.18", "23 0.47", "25 -0.15", "26 -0.3", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "40 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.27", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { 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 { 7, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 17 cation", "3 5 7 16 cation", "3 7 9 23 cation", "5 1 11 12 13 14 rings", "5 10 22 24 25 26 rings", "5 5 6 16 17 18 rings", "6 24 25 27 28 29 30 rings", "6 7 9 16 18 19 23 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }