PC-Compounds ::= { { id { id cid 71296126 }, 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, 70, 71, 72, 73, 74, 75 }, element { s, o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34 }, aid2 { 32, 33, 10, 59, 13, 60, 12, 22, 24, 22, 31, 33, 12, 13, 15, 16, 10, 12, 17, 35, 11, 36, 14, 19, 37, 20, 38, 18, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 21, 50, 51, 52, 53, 54, 22, 55, 56, 23, 57, 58, 26, 27, 25, 28, 61, 26, 62, 63, 64, 65, 66, 67, 29, 30, 68, 69, 70, 31, 71, 32, 72, 34, 73, 74, 75 }, order { single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 19, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 20, bottom 8, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 25, bottom 28, below 61, parity clockwise, type tetrahedral }, planar { left 23, ltop 21, lbottom 27, right 26, rtop 25, rbottom 64, parity same, type planar }, planar { left 28, ltop 24, lbottom 29, right 30, rtop 71, rbottom 31, parity opposite, type planar } }, 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, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -69199, 10, -4 }, { 53698, 10, -4 }, { 6118, 10, -4 }, { 13357, 10, -4 }, { -3002, 10, -4 }, { -11049, 10, -4 }, { -50339, 10, -4 }, { 22254, 10, -4 }, { 36888, 10, -4 }, { 39425, 10, -4 }, { 34021, 10, -4 }, { 23363, 10, -4 }, { 9428, 10, -4 }, { 37568, 10, -4 }, { 34577, 10, -4 }, { 2072, 10, -3 }, { 38842, 10, -4 }, { 30617, 10, -4 }, { 19019, 10, -4 }, { 11002, 10, -4 }, { 1919, 10, -3 }, { -2349, 10, -4 }, { 11413, 10, -4 }, { -14718, 10, -4 }, { -10726, 10, -4 }, { -1351, 10, -4 }, { 18874, 10, -4 }, { -25427, 10, -4 }, { -21722, 10, -4 }, { -37263, 10, -4 }, { -4853, 10, -3 }, { -57752, 10, -4 }, { -60935, 10, -4 }, { -6601, 10, -3 }, { 44534, 10, -4 }, { 35631, 10, -4 }, { 3927, 10, -3 }, { 874, 10, -4 }, { 35502, 10, -4 }, { 48415, 10, -4 }, { 43304, 10, -4 }, { 37417, 10, -4 }, { 32729, 10, -4 }, { 11578, 10, -4 }, { 2914, 10, -3 }, { 20282, 10, -4 }, { 31417, 10, -4 }, { 37933, 10, -4 }, { 48787, 10, -4 }, { 38146, 10, -4 }, { 26913, 10, -4 }, { 13255, 10, -4 }, { 16558, 10, -4 }, { 15565, 10, -4 }, { 15645, 10, -4 }, { 17269, 10, -4 }, { 12623, 10, -4 }, { 23335, 10, -4 }, { 56741, 10, -4 }, { -2215, 10, -4 }, { -17924, 10, -4 }, { -19641, 10, -4 }, { -6229, 10, -4 }, { -5805, 10, -4 }, { 27313, 10, -4 }, { 12526, 10, -4 }, { 22694, 10, -4 }, { -11025, 10, -4 }, { -26662, 10, -4 }, { -24245, 10, -4 }, { -38677, 10, -4 }, { -58352, 10, -4 }, { -65991, 10, -4 }, { -76202, 10, -4 }, { -59701, 10, -4 } }, y { { 15047, 10, -4 }, { 193, 10, -3 }, { 30233, 10, -4 }, { 23029, 10, -4 }, { -7906, 10, -4 }, { 3599, 10, -4 }, { 435, 10, -4 }, { 28929, 10, -4 }, { 18413, 10, -4 }, { 3375, 10, -4 }, { -6999, 10, -4 }, { 23181, 10, -4 }, { 22973, 10, -4 }, { -2163, 10, -3 }, { 26663, 10, -4 }, { 44186, 10, -4 }, { 22685, 10, -4 }, { -27014, 10, -4 }, { -5904, 10, -4 }, { 8293, 10, -4 }, { -36757, 10, -4 }, { 1249, 10, -4 }, { -41, 10, -1 }, { -16284, 10, -4 }, { -28975, 10, -4 }, { -37585, 10, -4 }, { -50027, 10, -4 }, { -8905, 10, -4 }, { -4985, 10, -4 }, { -6397, 10, -4 }, { 841, 10, -4 }, { 8258, 10, -4 }, { 7572, 10, -4 }, { 9479, 10, -4 }, { 2417, 10, -3 }, { 781, 10, -4 }, { -5261, 10, -4 }, { 241, 10, -2 }, { -28231, 10, -4 }, { -22228, 10, -4 }, { 322, 10, -2 }, { 16119, 10, -4 }, { 30121, 10, -4 }, { 46597, 10, -4 }, { 48314, 10, -4 }, { 49441, 10, -4 }, { 18335, 10, -4 }, { 33571, 10, -4 }, { 1985, 10, -3 }, { -3235, 10, -3 }, { -18893, 10, -4 }, { -5935, 10, -4 }, { 3158, 10, -4 }, { -14245, 10, -4 }, { 7212, 10, -4 }, { 2886, 10, -4 }, { -32328, 10, -4 }, { -45732, 10, -4 }, { 6994, 10, -4 }, { 26608, 10, -4 }, { -19069, 10, -4 }, { -34992, 10, -4 }, { -26392, 10, -4 }, { -41477, 10, -4 }, { -44732, 10, -4 }, { -53654, 10, -4 }, { -58808, 10, -4 }, { -2879, 10, -4 }, { 4227, 10, -4 }, { -12987, 10, -4 }, { -9457, 10, -4 }, { 10007, 10, -4 }, { 20071, 10, -4 }, { 5609, 10, -4 }, { 4149, 10, -4 } }, z { { 2436, 10, -4 }, { 8059, 10, -4 }, { -26996, 10, -4 }, { 13279, 10, -4 }, { -9645, 10, -4 }, { -28003, 10, -4 }, { 12389, 10, -4 }, { -8381, 10, -4 }, { 11478, 10, -4 }, { 8875, 10, -4 }, { 19144, 10, -4 }, { 602, 10, -3 }, { -15117, 10, -4 }, { 15213, 10, -4 }, { -17313, 10, -4 }, { -6473, 10, -4 }, { 26048, 10, -4 }, { 2578, 10, -4 }, { 21884, 10, -4 }, { -19209, 10, -4 }, { 5818, 10, -4 }, { -19731, 10, -4 }, { -6468, 10, -4 }, { -8755, 10, -4 }, { -1091, 10, -4 }, { -9164, 10, -4 }, { -15974, 10, -4 }, { -1361, 10, -4 }, { 12681, 10, -4 }, { -7276, 10, -4 }, { -1299, 10, -4 }, { -838, 10, -3 }, { 15487, 10, -4 }, { 29249, 10, -4 }, { 6144, 10, -4 }, { -1019, 10, -4 }, { 2864, 10, -3 }, { -8338, 10, -4 }, { 23736, 10, -4 }, { 13657, 10, -4 }, { -13682, 10, -4 }, { -1787, 10, -3 }, { -27548, 10, -4 }, { -925, 10, -4 }, { -791, 10, -4 }, { -16075, 10, -4 }, { 32779, 10, -4 }, { 26957, 10, -4 }, { 29644, 10, -4 }, { -3362, 10, -4 }, { -3748, 10, -4 }, { 126, 10, -2 }, { 27435, 10, -4 }, { 28087, 10, -4 }, { -29081, 10, -4 }, { -12089, 10, -4 }, { 13326, 10, -4 }, { 10595, 10, -4 }, { 334, 10, -4 }, { -30454, 10, -4 }, { -18886, 10, -4 }, { 1103, 10, -4 }, { 8526, 10, -4 }, { -18319, 10, -4 }, { -205, 10, -2 }, { -24129, 10, -4 }, { -10662, 10, -4 }, { 13615, 10, -4 }, { 15889, 10, -4 }, { 19711, 10, -4 }, { -17624, 10, -4 }, { -19033, 10, -4 }, { 32015, 10, -4 }, { 30252, 10, -4 }, { 36438, 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 "043FE47E00000005" }, { 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 { 75714, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50748, 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 { "10319926 262 16732989696453721305", 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"57527585 103 16967720872585499990", "5951187 136 17346607403738731377", "6700243 42 12037379011159263384", "9896288 288 17614013201595654526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66923, 10, -2 }, { 1245, 10, -2 }, { 569, 10, -2 }, { 267, 10, -2 }, { 26, 10, 0 }, { 386, 10, -2 }, { 22, 10, -2 }, { -64, 10, -1 }, { 841, 10, -2 }, { -75, 10, -1 }, { -247, 10, -2 }, { -22, 10, -2 }, { -133, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1341998, 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 { 3972, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 5, 30, 37, 18, 32, 9, 23, 2, 39, 36, 26, 13, 27, 21, 40, 6, 19, 22, 38, 29, 14, 33, 7, 15, 34, 3, 24, 16, 25, 31, 28, 20, 35, 11, 1, 10, 17, 4, 12, 8 } } } } }, 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 -0.08", "10 0.28", "12 0.45", "13 0.28", "2 -0.68", "20 0.06", "21 0.14", "22 0.66", "23 -0.28", "24 0.42", "25 0.14", "26 -0.29", "27 0.14", "28 -0.28", "29 0.14", "3 -0.68", "30 -0.1", "31 0.18", "32 -0.11", "33 0.2", "34 0.18", "4 -0.57", "5 -0.43", "59 0.4", "6 -0.57", "60 0.4", "64 0.15", "7 -0.57", "71 0.15", "72 0.15", "8 0.06", "9 0.06" } }, { 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 { 44, 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 2 acceptor", "1 2 donor", "1 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 8 15 16 hydrophobe", "5 1 7 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }