PC-Compounds ::= { { id { id cid 69418261 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 19, 23, 19, 22, 24, 5, 11, 12, 6, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 10, 32, 33, 34, 35, 13, 14, 15, 36, 16, 19, 17, 18, 16, 37, 38, 20, 39, 21, 40, 22, 41, 22, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 36882, 10, -4 }, { 32968, 10, -4 }, { 556, 10, -3 }, { -7728, 10, -4 }, { -20332, 10, -4 }, { -27959, 10, -4 }, { -29497, 10, -4 }, { -40574, 10, -4 }, { -42105, 10, -4 }, { -49597, 10, -4 }, { 4367, 10, -4 }, { -9376, 10, -4 }, { 15762, 10, -4 }, { 4659, 10, -4 }, { 1662, 10, -4 }, { 14347, 10, -4 }, { 4063, 10, -4 }, { 555, 10, -3 }, { 29119, 10, -4 }, { 4363, 10, -4 }, { 585, 10, -3 }, { 5256, 10, -4 }, { 5028, 10, -3 }, { 648, 10, -3 }, { -17883, 10, -4 }, { -21431, 10, -4 }, { -30827, 10, -4 }, { -32478, 10, -4 }, { -24045, 10, -4 }, { -46086, 10, -4 }, { -37754, 10, -4 }, { -39372, 10, -4 }, { -48688, 10, -4 }, { -53554, 10, -4 }, { -582, 10, -2 }, { -19415, 10, -4 }, { 425, 10, -4 }, { 23036, 10, -4 }, { 3355, 10, -4 }, { 6015, 10, -4 }, { 3895, 10, -4 }, { 655, 10, -3 }, { 55806, 10, -4 }, { 50186, 10, -4 }, { 55168, 10, -4 }, { 6601, 10, -4 }, { 15854, 10, -4 }, { -2297, 10, -4 } }, y { { 15328, 10, -4 }, { 478, 10, -3 }, { -46205, 10, -4 }, { 15382, 10, -4 }, { 6935, 10, -4 }, { 8721, 10, -4 }, { 969, 10, -3 }, { 111, 10, -4 }, { 1075, 10, -4 }, { 2804, 10, -4 }, { 9692, 10, -4 }, { 28666, 10, -4 }, { 176, 10, -2 }, { -4741, 10, -4 }, { 37067, 10, -4 }, { 31431, 10, -4 }, { -11243, 10, -4 }, { -12174, 10, -4 }, { 11875, 10, -4 }, { -25176, 10, -4 }, { -26108, 10, -4 }, { -32609, 10, -4 }, { 10284, 10, -4 }, { -53183, 10, -4 }, { -366, 10, -3 }, { 6049, 10, -4 }, { 1919, 10, -3 }, { 2023, 10, -3 }, { 7697, 10, -4 }, { 2071, 10, -4 }, { -10489, 10, -4 }, { -947, 10, -3 }, { 3709, 10, -4 }, { 13016, 10, -4 }, { -3978, 10, -4 }, { 32643, 10, -4 }, { 47833, 10, -4 }, { 37953, 10, -4 }, { -5592, 10, -4 }, { -7243, 10, -4 }, { -30185, 10, -4 }, { -3126, 10, -3 }, { 14017, 10, -4 }, { -655, 10, -4 }, { 13858, 10, -4 }, { -63886, 10, -4 }, { -50929, 10, -4 }, { -51371, 10, -4 } }, z { { -8281, 10, -4 }, { 11802, 10, -4 }, { 326, 10, -3 }, { 67, 10, -4 }, { -371, 10, -4 }, { -13615, 10, -4 }, { 11679, 10, -4 }, { -13999, 10, -4 }, { 11189, 10, -4 }, { -1992, 10, -4 }, { 1018, 10, -4 }, { -542, 10, -4 }, { 1406, 10, -4 }, { 1598, 10, -4 }, { -196, 10, -4 }, { 79, 10, -3 }, { 13925, 10, -4 }, { -10171, 10, -4 }, { 2432, 10, -4 }, { 14482, 10, -4 }, { -9615, 10, -4 }, { 2711, 10, -4 }, { -8425, 10, -4 }, { -9152, 10, -4 }, { 183, 10, -4 }, { -22009, 10, -4 }, { -15122, 10, -4 }, { 12024, 10, -4 }, { 2098, 10, -3 }, { -23266, 10, -4 }, { -14148, 10, -4 }, { 12484, 10, -4 }, { 19545, 10, -4 }, { -2623, 10, -4 }, { -2255, 10, -4 }, { -13, 10, -2 }, { -675, 10, -4 }, { 1104, 10, -4 }, { 23189, 10, -4 }, { -19854, 10, -4 }, { 24113, 10, -4 }, { -19134, 10, -4 }, { 248, 10, -4 }, { -8534, 10, -4 }, { -17526, 10, -4 }, { -6842, 10, -4 }, { -1435, 10, -3 }, { -15448, 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 "04233D1500000001" }, { 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 { 863049, 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 { 25373, 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 { "104564 63 16751849962116305269", "10693767 8 18202272589765104039", "1100329 8 18194113243019620736", "11421498 54 17846233154586233977", "11578080 2 16882166871821048732", "12035758 1 18194701455980928208", "12553582 1 17907303152718410011", "12788726 201 17328571234071368722", "12969540 114 18262509411665578324", "13083527 12 18046606941781558067", "13140716 1 18267580393900468017", "13149001 5 18124321763821285324", "13911987 19 18334296499867541676", "13965767 371 17054472512106253057", "14790565 3 18338248131889534168", "14863182 85 18336559265038142527", "15209289 33 18271814557033306409", "16945 1 18413103974397964792", "17138139 8 17195976660871632927", "19591789 44 18265051512560662403", "20028762 73 18056765544907857895", "20101258 96 17547022831290602691", "20602899 9 18271256001157950650", "20905425 154 18053379899318055508", "21344244 181 18271539683537426790", "21421861 104 18119534224011270161", "229495 10 16879601900446125582", "23184049 29 17760359998907403217", "23557571 272 16900727629115963490", "23559900 14 17905310841310500353", "23566358 27 17977958881798737441", "23598288 3 16752153925557342119", "238 59 17901625489378489013", "283562 15 18342182124633018288", "3060560 45 18337096964757946597", "3383291 50 18339364068426687850", "34934 24 18268999683181900097", "43471831 8 18338796693975976032", "484985 159 15744259464806187061", "6138700 20 18339368470456111710", "6669772 16 18413112753975808646", "70251023 43 17978509729119900459", "81228 2 17107900358615431233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47132, 10, -2 }, { 666, 10, -2 }, { 56, 10, -1 }, { 129, 10, -2 }, { 33, 10, -1 }, { 726, 10, -2 }, { 6, 10, -2 }, { -34, 10, -1 }, { -114, 10, -2 }, { -377, 10, -2 }, { -63, 10, -2 }, { 4, 10, -1 }, { 49, 10, -2 }, { -15, 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 { 1007799, 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 { 2614, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 5, 3, 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 { "25", "1 -0.43", "11 0.36", "12 0.21", "13 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.21", "40 0.15", "41 0.15", "42 0.15", "5 0.49" } }, { 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 { 62, 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 { "5", "1 2 acceptor", "1 3 acceptor", "6 14 17 18 20 21 22 rings", "6 4 11 12 13 15 16 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 24, 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 1 } } }