PC-Compounds ::= { { id { id cid 52072336 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 9, 20, 9, 21, 17, 24, 25, 32, 33, 13, 14, 17, 18, 19, 22, 23, 25, 11, 12, 15, 16, 17, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 18, 44, 45, 19, 46, 47, 48, 49, 50, 51, 21, 52, 53, 54, 55, 23, 56, 57, 24, 26, 27, 58, 59, 60, 28, 29, 30, 61, 31, 62, 32, 63, 32, 64, 34, 65, 66, 67, 68, 69 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 81688, 10, -4 }, { 87062, 10, -4 }, { 32146, 10, -4 }, { -40093, 10, -4 }, { -91457, 10, -4 }, { 48578, 10, -4 }, { 1506, 10, -4 }, { -31815, 10, -4 }, { 76518, 10, -4 }, { 25661, 10, -4 }, { 71182, 10, -4 }, { 65337, 10, -4 }, { 58812, 10, -4 }, { 53047, 10, -4 }, { 11741, 10, -4 }, { 25822, 10, -4 }, { 35663, 10, -4 }, { 1007, 10, -4 }, { 14622, 10, -4 }, { 95859, 10, -4 }, { 97646, 10, -4 }, { -9142, 10, -4 }, { -22547, 10, -4 }, { -27533, 10, -4 }, { -41925, 10, -4 }, { -22465, 10, -4 }, { -54657, 10, -4 }, { -57598, 10, -4 }, { -64081, 10, -4 }, { -69959, 10, -4 }, { -76444, 10, -4 }, { -79383, 10, -4 }, { -91882, 10, -4 }, { -102917, 10, -4 }, { 27514, 10, -4 }, { 68747, 10, -4 }, { 78935, 10, -4 }, { 68955, 10, -4 }, { 62532, 10, -4 }, { 54909, 10, -4 }, { 61329, 10, -4 }, { 55375, 10, -4 }, { 45491, 10, -4 }, { 9304, 10, -4 }, { 11382, 10, -4 }, { 35479, 10, -4 }, { 24712, 10, -4 }, { -8709, 10, -4 }, { 2307, 10, -4 }, { 16547, 10, -4 }, { 14856, 10, -4 }, { 100539, 10, -4 }, { 99562, 10, -4 }, { 10734, 10, -3 }, { 96147, 10, -4 }, { -9626, 10, -4 }, { -7232, 10, -4 }, { -1228, 10, -3 }, { -28821, 10, -4 }, { -22335, 10, -4 }, { -50428, 10, -4 }, { -62174, 10, -4 }, { -71953, 10, -4 }, { -83751, 10, -4 }, { -93881, 10, -4 }, { -82495, 10, -4 }, { -1036, 10, -2 }, { -101129, 10, -4 }, { -112571, 10, -4 } }, y { { 15764, 10, -4 }, { -5828, 10, -4 }, { 10874, 10, -4 }, { -2085, 10, -3 }, { 14584, 10, -4 }, { 10213, 10, -4 }, { -13463, 10, -4 }, { -9337, 10, -4 }, { 3853, 10, -4 }, { 2561, 10, -4 }, { 72, 10, -2 }, { -1896, 10, -4 }, { 16129, 10, -4 }, { 7186, 10, -4 }, { 7875, 10, -4 }, { -12701, 10, -4 }, { 825, 10, -3 }, { 1159, 10, -4 }, { -18724, 10, -4 }, { 14142, 10, -4 }, { -754, 10, -4 }, { -19705, 10, -4 }, { -1845, 10, -3 }, { -25462, 10, -4 }, { -11217, 10, -4 }, { -36165, 10, -4 }, { -4575, 10, -4 }, { 5471, 10, -4 }, { -8176, 10, -4 }, { 11917, 10, -4 }, { -173, 10, -3 }, { 8316, 10, -4 }, { 28135, 10, -4 }, { 35406, 10, -4 }, { 5989, 10, -4 }, { -2101, 10, -4 }, { 1222, 10, -3 }, { -3305, 10, -4 }, { -11836, 10, -4 }, { 17772, 10, -4 }, { 25959, 10, -4 }, { 16745, 10, -4 }, { 2268, 10, -4 }, { 6111, 10, -4 }, { 1874, 10, -3 }, { -16587, 10, -4 }, { -16051, 10, -4 }, { 5024, 10, -4 }, { 4162, 10, -4 }, { -16711, 10, -4 }, { -29607, 10, -4 }, { 19594, 10, -4 }, { 18076, 10, -4 }, { -4201, 10, -4 }, { -438, 10, -3 }, { -15632, 10, -4 }, { -30467, 10, -4 }, { -39061, 10, -4 }, { -45042, 10, -4 }, { -32914, 10, -4 }, { 8398, 10, -4 }, { -1595, 10, -3 }, { 19482, 10, -4 }, { -4576, 10, -4 }, { 28326, 10, -4 }, { 33417, 10, -4 }, { 45826, 10, -4 }, { 35181, 10, -4 }, { 30533, 10, -4 } }, z { { -657, 10, -3 }, { 891, 10, -4 }, { 20694, 10, -4 }, { 7879, 10, -4 }, { 79, 10, -4 }, { 4282, 10, -4 }, { -4252, 10, -4 }, { -974, 10, -3 }, { -373, 10, -4 }, { -416, 10, -4 }, { 13607, 10, -4 }, { -9154, 10, -4 }, { 12931, 10, -4 }, { -9376, 10, -4 }, { 2957, 10, -4 }, { 221, 10, -4 }, { 9163, 10, -4 }, { -5625, 10, -4 }, { -828, 10, -3 }, { -6302, 10, -4 }, { -7218, 10, -4 }, { -12103, 10, -4 }, { -5366, 10, -4 }, { 5329, 10, -4 }, { -1562, 10, -4 }, { 13983, 10, -4 }, { -1133, 10, -4 }, { -10354, 10, -4 }, { 8499, 10, -4 }, { -9941, 10, -4 }, { 8914, 10, -4 }, { -307, 10, -4 }, { -4371, 10, -4 }, { 3015, 10, -4 }, { -10623, 10, -4 }, { 18906, 10, -4 }, { 19518, 10, -4 }, { -19413, 10, -4 }, { -5436, 10, -4 }, { 23024, 10, -4 }, { 878, 10, -3 }, { -14212, 10, -4 }, { -15467, 10, -4 }, { 13521, 10, -4 }, { 1468, 10, -4 }, { -3216, 10, -4 }, { 10625, 10, -4 }, { -2337, 10, -4 }, { -16108, 10, -4 }, { -18901, 10, -4 }, { -6925, 10, -4 }, { -14534, 10, -4 }, { 3226, 10, -4 }, { -3539, 10, -4 }, { -17445, 10, -4 }, { -22286, 10, -4 }, { -13214, 10, -4 }, { 11228, 10, -4 }, { 1323, 10, -3 }, { 24432, 10, -4 }, { -17988, 10, -4 }, { 15853, 10, -4 }, { -17472, 10, -4 }, { 16436, 10, -4 }, { -15141, 10, -4 }, { -2277, 10, -4 }, { -234, 10, -4 }, { 13817, 10, -4 }, { 129, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031A8F9000000001" }, { 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 { 748522, 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 { 508, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18040713663131914451", "10162869 55 12751237017845827856", "10190206 1 17846222099657522929", "10299344 5 16660359311943074354", "10674148 151 18187924019711217904", "11135609 99 7997673304330367873", "11181472 205 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36 15791446024915534330", "20156587 128 14907908124825377233", "2026 5 9367350336540907269", "21033648 29 18129085891948478666", "21585482 111 18339360739784991429", "21792934 111 17704065202251898632", "21895431 317 11743569752312034844", "21987483 16 8574717888977058748", "22149856 69 13696134160513544846", "23522609 53 17024326303610369790", "23524908 199 17131837526032555932", "24771293 8 18335137575925429989", "249057 25 13686028660675169018", "2747138 104 12396292669350350014", "335507 130 12973603352742618962", "3552219 110 15936126348787539140", "3633792 109 16558757805822431862", "439807 62 18412826877263955642", "4461854 278 14201402681231993385", "45270241 37 18260272984857955700", "4760202 170 17060047173128603240", "54039377 194 8934995967445084377", "57303763 176 17059226834501069712", "57359948 33 18340497707948371548", "59682541 35 12107787428155113540", "6009941 240 18410014381252419090", "6086070 43 17131546258240844194", "636775 8 8862944996088452001", "6371380 46 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{ urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 29, 60, 16, 41, 13, 23, 9, 46, 28, 106, 52, 130, 30, 39, 12, 67, 89, 113, 42, 90, 78, 102, 133, 111, 119, 11, 104, 117, 87, 71, 57, 59, 45, 98, 54, 91, 74, 128, 124, 101, 99, 65, 85, 131, 120, 37, 24, 84, 88, 80, 20, 105, 48, 8, 114, 126, 32, 53, 135, 109, 34, 27, 72, 36, 17, 127, 43, 49, 125, 118, 47, 96, 112, 100, 95, 70, 73, 56, 75, 68, 35, 110, 4, 108, 77, 25, 58, 82, 94, 63, 107, 122, 134, 116, 38, 81, 51, 50, 64, 61, 3, 18, 33, 76, 129, 21, 15, 115, 31, 5, 103, 132, 62, 79, 44, 40, 86, 7, 10, 69, 66, 121, 92, 19, 123, 6, 14, 22, 83, 2, 26, 55, 93 } } } } }, 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 { "33", "1 -0.56", "10 0.06", "13 0.3", "14 0.3", "17 0.57", "18 0.27", "19 0.27", "2 -0.56", "20 0.28", "21 0.28", "22 0.45", "23 0.05", "24 -0.04", "25 0.43", "26 0.18", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.28", "5 -0.36", "6 -0.66", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.81", "8 -0.57", "9 0.56" } }, { 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, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 cation", "5 1 2 9 20 21 rings", "5 4 8 23 24 25 rings", "6 27 28 29 30 31 32 rings", "6 6 9 11 12 13 14 rings", "6 7 10 15 16 18 19 rings" } } }, count { heavy-atom 34, 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 } } }