PC-Compounds ::= { { id { id cid 60193941 }, 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 }, element { s, 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, 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, 1, 1, 2, 3, 3, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 4, 5, 8, 29, 18, 21, 60, 31, 32, 11, 12, 18, 13, 16, 15, 20, 27, 11, 12, 13, 14, 33, 34, 35, 36, 37, 38, 15, 17, 16, 21, 39, 20, 26, 19, 22, 23, 40, 28, 41, 42, 24, 43, 44, 25, 45, 46, 25, 47, 48, 49, 50, 30, 51, 52, 53, 54, 31, 55, 56, 57, 58, 31, 59, 61, 62, 63 }, order { double, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 21, bottom 15, below 39, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 38384, 10, -4 }, { -34026, 10, -4 }, { 52249, 10, -4 }, { 4872, 10, -3 }, { 41598, 10, -4 }, { -13453, 10, -4 }, { -17056, 10, -4 }, { 26701, 10, -4 }, { 2081, 10, -3 }, { 2329, 10, -4 }, { -5347, 10, -4 }, { -10284, 10, -4 }, { 14313, 10, -4 }, { 6573, 10, -4 }, { 19932, 10, -4 }, { 31671, 10, -4 }, { -1085, 10, -4 }, { -30032, 10, -4 }, { -39358, 10, -4 }, { 8174, 10, -4 }, { 3914, 10, -3 }, { -50997, 10, -4 }, { -4559, 10, -3 }, { -62479, 10, -4 }, { -60686, 10, -4 }, { -14817, 10, -4 }, { 33103, 10, -4 }, { 4337, 10, -4 }, { 28586, 10, -4 }, { -18779, 10, -4 }, { -933, 10, -3 }, { -3297, 10, -4 }, { -2202, 10, -4 }, { -6636, 10, -4 }, { -14642, 10, -4 }, { -9616, 10, -4 }, { 16295, 10, -4 }, { 11698, 10, -4 }, { 38311, 10, -4 }, { -34037, 10, -4 }, { 40075, 10, -4 }, { 34321, 10, -4 }, { -48909, 10, -4 }, { -53728, 10, -4 }, { -42498, 10, -4 }, { -42729, 10, -4 }, { -61493, 10, -4 }, { -72231, 10, -4 }, { -64429, 10, -4 }, { -66007, 10, -4 }, { -22364, 10, -4 }, { 32028, 10, -4 }, { 41544, 10, -4 }, { 34799, 10, -4 }, { 12089, 10, -4 }, { 35443, 10, -4 }, { 23413, 10, -4 }, { 21621, 10, -4 }, { -29386, 10, -4 }, { 56834, 10, -4 }, { -8348, 10, -4 }, { 269, 10, -3 }, { 2877, 10, -4 } }, y { { 28291, 10, -4 }, { 22244, 10, -4 }, { 6169, 10, -4 }, { 23329, 10, -4 }, { 34191, 10, -4 }, { -55541, 10, -4 }, { 17054, 10, -4 }, { 16054, 10, -4 }, { -20779, 10, -4 }, { 11039, 10, -4 }, { 15791, 10, -4 }, { 14128, 10, -4 }, { 19921, 10, -4 }, { -3935, 10, -4 }, { -7162, 10, -4 }, { 2056, 10, -4 }, { -1582, 10, -3 }, { 2, 10, 0 }, { 20212, 10, -4 }, { -26307, 10, -4 }, { 1201, 10, -4 }, { 29805, 10, -4 }, { 6364, 10, -4 }, { 20838, 10, -4 }, { 8493, 10, -4 }, { -18998, 10, -4 }, { -28379, 10, -4 }, { -39734, 10, -4 }, { 39979, 10, -4 }, { -32386, 10, -4 }, { -42586, 10, -4 }, { -65533, 10, -4 }, { 25366, 10, -4 }, { 8481, 10, -4 }, { 5828, 10, -4 }, { 22892, 10, -4 }, { 1891, 10, -3 }, { 30397, 10, -4 }, { -48, 10, -3 }, { 23513, 10, -4 }, { -9109, 10, -4 }, { 7001, 10, -4 }, { 37689, 10, -4 }, { 34743, 10, -4 }, { 1932, 10, -4 }, { -622, 10, -4 }, { 18248, 10, -4 }, { 25564, 10, -4 }, { 10422, 10, -4 }, { -201, 10, -4 }, { -11242, 10, -4 }, { -35774, 10, -4 }, { -21922, 10, -4 }, { -3333, 10, -3 }, { -47272, 10, -4 }, { 47348, 10, -4 }, { 3483, 10, -3 }, { 45148, 10, -4 }, { -34756, 10, -4 }, { 5565, 10, -4 }, { -75221, 10, -4 }, { -6577, 10, -3 }, { -64471, 10, -4 } }, z { { -4077, 10, -4 }, { -16878, 10, -4 }, { 12296, 10, -4 }, { -12923, 10, -4 }, { 8753, 10, -4 }, { -2978, 10, -4 }, { -2302, 10, -4 }, { -1784, 10, -4 }, { -288, 10, -4 }, { 1822, 10, -4 }, { -10759, 10, -4 }, { 10174, 10, -4 }, { 5757, 10, -4 }, { 1095, 10, -4 }, { 639, 10, -4 }, { 922, 10, -4 }, { 128, 10, -4 }, { -5464, 10, -4 }, { 6261, 10, -4 }, { -632, 10, -4 }, { 14206, 10, -4 }, { 3724, 10, -4 }, { 8348, 10, -4 }, { -679, 10, -4 }, { 7972, 10, -4 }, { -32, 10, -3 }, { -129, 10, -3 }, { -1652, 10, -4 }, { -13156, 10, -4 }, { -1347, 10, -4 }, { -198, 10, -3 }, { -3587, 10, -4 }, { -15019, 10, -4 }, { -18796, 10, -4 }, { 15787, 10, -4 }, { 16706, 10, -4 }, { 16499, 10, -4 }, { 4159, 10, -4 }, { -7439, 10, -4 }, { 15246, 10, -4 }, { 17752, 10, -4 }, { 22136, 10, -4 }, { -3574, 10, -4 }, { 13139, 10, -4 }, { 17873, 10, -4 }, { 408, 10, -4 }, { -11283, 10, -4 }, { 804, 10, -4 }, { 18098, 10, -4 }, { 4004, 10, -4 }, { 89, 10, -4 }, { -9272, 10, -4 }, { -3719, 10, -4 }, { 8305, 10, -4 }, { -2139, 10, -4 }, { -17424, 10, -4 }, { -21274, 10, -4 }, { -6564, 10, -4 }, { -1664, 10, -4 }, { 20849, 10, -4 }, { -4332, 10, -4 }, { 5583, 10, -4 }, { -12572, 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 "03967C9500000001" }, { 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 { 854352, 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 { 61099, 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 { "10050765 1 18195527228607091120", "10074138 170 18123437679094460642", "10190206 1 17613443659311462348", "10411042 1 17114665117165329755", "10930396 42 18050553051594213538", "1100329 8 18340204094581873362", "11014199 57 16825875059108075519", "11136131 41 18334006190401903763", "11227688 84 17403445278868601887", "11297750 10 12709617663155339772", "11513181 2 18273221927806756455", "11719270 70 18339073792365227057", "12422481 6 18186521029077079217", "12788726 201 17832703848347061082", "13140716 1 18268984293860248530", "13540713 4 17771072876506828536", "13540713 5 17971464346683384568", "13583140 156 16878765133042100161", 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name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 12, 6, 13, 10, 8, 14, 5, 2, 3, 11, 4, 9 } } } } }, 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 { "31", "1 1.33", "10 0.16", "11 0.22", "12 0.22", "13 0.36", "14 -0.16", "15 -0.33", "16 0.54", "18 0.57", "19 0.06", "2 -0.57", "20 -0.15", "21 0.28", "26 -0.15", "27 0.26", "28 -0.15", "29 0.11", "3 -0.68", "30 -0.15", "31 0.08", "32 0.28", "4 -0.65", "5 -0.65", "51 0.15", "55 0.15", "59 0.15", "6 -0.36", "60 0.4", "7 -0.51", "8 -0.85", "9 0.05" } }, { 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 { 72, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "4 7 10 11 12 rings", "5 19 22 23 24 25 rings", "5 9 14 15 17 20 rings", "6 17 20 26 28 30 31 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }