PC-Compounds ::= { { id { id cid 54649361 }, 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, 76, 77, 78 }, element { s, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38 }, aid2 { 2, 5, 14, 18, 70, 23, 9, 11, 15, 17, 23, 24, 25, 26, 27, 35, 10, 13, 39, 12, 15, 12, 40, 41, 16, 18, 42, 43, 20, 21, 22, 19, 17, 44, 23, 45, 46, 28, 30, 47, 48, 49, 50, 51, 52, 53, 54, 55, 26, 56, 57, 27, 58, 59, 60, 61, 62, 63, 29, 64, 31, 36, 37, 65, 32, 38, 33, 66, 67, 34, 68, 69, 38, 71, 72, 73, 74, 75, 37, 76, 77, 78 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 14, bottom 5, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 10, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -2595, 10, -3 }, { -27695, 10, -4 }, { -37346, 10, -4 }, { 38767, 10, -4 }, { -13224, 10, -4 }, { 15352, 10, -4 }, { 45146, 10, -4 }, { 66224, 10, -4 }, { -15038, 10, -4 }, { -1808, 10, -4 }, { -973, 10, -4 }, { 6324, 10, -4 }, { -19243, 10, -4 }, { -18063, 10, -4 }, { 2969, 10, -4 }, { 18998, 10, -4 }, { 23008, 10, -4 }, { -34113, 10, -4 }, { -4812, 10, -4 }, { -9763, 10, -4 }, { -29041, 10, -4 }, { -9062, 10, -4 }, { 36356, 10, -4 }, { 58474, 10, -4 }, { 42007, 10, -4 }, { 6923, 10, -3 }, { 53145, 10, -4 }, { -16712, 10, -4 }, { -24231, 10, -4 }, { -431, 10, -4 }, { -36803, 10, -4 }, { -45243, 10, -4 }, { -58351, 10, -4 }, { -5485, 10, -3 }, { 76728, 10, -4 }, { -1985, 10, -3 }, { -7948, 10, -4 }, { -4218, 10, -3 }, { -22498, 10, -4 }, { -3462, 10, -4 }, { 5628, 10, -4 }, { -17438, 10, -4 }, { -13187, 10, -4 }, { 25383, 10, -4 }, { -37294, 10, -4 }, { -39967, 10, -4 }, { -4218, 10, -4 }, { -2509, 10, -4 }, { -16234, 10, -4 }, { -24742, 10, -4 }, { -35138, 10, -4 }, { -35814, 10, -4 }, { -5105, 10, -4 }, { -1481, 10, -3 }, { -13, 10, -4 }, { 58456, 10, -4 }, { 60584, 10, -4 }, { 32701, 10, -4 }, { 40749, 10, -4 }, { 78889, 10, -4 }, { 69932, 10, -4 }, { 53254, 10, -4 }, { 50861, 10, -4 }, { -19976, 10, -4 }, { 8798, 10, -4 }, { -46982, 10, -4 }, { -40617, 10, -4 }, { -65501, 10, -4 }, { -63029, 10, -4 }, { -46938, 10, -4 }, { -62754, 10, -4 }, { -53123, 10, -4 }, { 747, 10, -2 }, { 86405, 10, -4 }, { 77674, 10, -4 }, { -25545, 10, -4 }, { -4552, 10, -4 }, { -37888, 10, -4 } }, y { { -3818, 10, -3 }, { -43861, 10, -4 }, { -1177, 10, -3 }, { 4231, 10, -4 }, { -27578, 10, -4 }, { 964, 10, -3 }, { 932, 10, -3 }, { 1049, 10, -3 }, { -13098, 10, -4 }, { -689, 10, -3 }, { -29085, 10, -4 }, { -16153, 10, -4 }, { -11347, 10, -4 }, { -50791, 10, -4 }, { 5851, 10, -4 }, { -12773, 10, -4 }, { 258, 10, -4 }, { -13723, 10, -4 }, { 16431, 10, -4 }, { -60116, 10, -4 }, { -58675, 10, -4 }, { -43737, 10, -4 }, { 4767, 10, -4 }, { 13957, 10, -4 }, { 10705, 10, -4 }, { 7889, 10, -4 }, { 4827, 10, -4 }, { 2057, 10, -3 }, { 30805, 10, -4 }, { 22526, 10, -4 }, { 35185, 10, -4 }, { 26035, 10, -4 }, { 33752, 10, -4 }, { 48387, 10, -4 }, { 5009, 10, -4 }, { 36901, 10, -4 }, { 32763, 10, -4 }, { 47477, 10, -4 }, { -8903, 10, -4 }, { -30624, 10, -4 }, { -37045, 10, -4 }, { -1147, 10, -4 }, { -17234, 10, -4 }, { -19931, 10, -4 }, { -23833, 10, -4 }, { -6645, 10, -4 }, { -67293, 10, -4 }, { -5519, 10, -3 }, { -66033, 10, -4 }, { -66485, 10, -4 }, { -52168, 10, -4 }, { -6356, 10, -3 }, { -51427, 10, -4 }, { -37188, 10, -4 }, { -388, 10, -2 }, { 24893, 10, -4 }, { 11514, 10, -4 }, { 5678, 10, -4 }, { 21409, 10, -4 }, { 12343, 10, -4 }, { -2908, 10, -4 }, { -6099, 10, -4 }, { 7035, 10, -4 }, { 159, 10, -2 }, { 19405, 10, -4 }, { 16336, 10, -4 }, { 2442, 10, -3 }, { 30348, 10, -4 }, { 32167, 10, -4 }, { -13092, 10, -4 }, { 53471, 10, -4 }, { 53743, 10, -4 }, { 7317, 10, -4 }, { 9554, 10, -4 }, { -5862, 10, -4 }, { 44819, 10, -4 }, { 37484, 10, -4 }, { 5603, 10, -3 } }, z { { -5495, 10, -4 }, { -19267, 10, -4 }, { 28966, 10, -4 }, { -28748, 10, -4 }, { -4045, 10, -4 }, { -6336, 10, -4 }, { -684, 10, -3 }, { 12518, 10, -4 }, { -1144, 10, -4 }, { -4416, 10, -4 }, { -12234, 10, -4 }, { -10818, 10, -4 }, { 13459, 10, -4 }, { 4816, 10, -4 }, { -2407, 10, -4 }, { -15082, 10, -4 }, { -12539, 10, -4 }, { 15269, 10, -4 }, { 3554, 10, -4 }, { -4057, 10, -4 }, { 12022, 10, -4 }, { 15007, 10, -4 }, { -16697, 10, -4 }, { -1063, 10, -3 }, { 7423, 10, -4 }, { -1636, 10, -4 }, { 16116, 10, -4 }, { -2432, 10, -4 }, { 3337, 10, -4 }, { 15311, 10, -4 }, { -2982, 10, -4 }, { -11397, 10, -4 }, { -12841, 10, -4 }, { -10431, 10, -4 }, { 21089, 10, -4 }, { 15095, 10, -4 }, { 21079, 10, -4 }, { -2589, 10, -4 }, { -8021, 10, -4 }, { -22797, 10, -4 }, { -8781, 10, -4 }, { 16946, 10, -4 }, { 20395, 10, -4 }, { -20115, 10, -4 }, { 12879, 10, -4 }, { 9309, 10, -4 }, { 211, 10, -3 }, { -10504, 10, -4 }, { -10655, 10, -4 }, { 18396, 10, -4 }, { 18402, 10, -4 }, { 4917, 10, -4 }, { 21817, 10, -4 }, { 21588, 10, -4 }, { 1148, 10, -3 }, { -9766, 10, -4 }, { -21092, 10, -4 }, { 1009, 10, -3 }, { 9443, 10, -4 }, { -4302, 10, -4 }, { -3516, 10, -4 }, { 14996, 10, -4 }, { 26612, 10, -4 }, { -11699, 10, -4 }, { 20145, 10, -4 }, { -6625, 10, -4 }, { -21198, 10, -4 }, { -5235, 10, -4 }, { -22611, 10, -4 }, { 29864, 10, -4 }, { -4834, 10, -4 }, { -19821, 10, -4 }, { 31607, 10, -4 }, { 18692, 10, -4 }, { 20062, 10, -4 }, { 19891, 10, -4 }, { 30252, 10, -4 }, { 2443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341E21100000001" }, { 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 { 123614, 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 { 55903, 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 { "10074138 170 18338778092583244320", "10290309 65 18267038179664049275", "11062273 23 18341906237181367062", "11136131 41 18117271455357694707", "11607047 74 17764576634937947005", "11991303 11 18407759222832129196", "12608794 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74834, 10, -2 }, { 1315, 10, -2 }, { 887, 10, -2 }, { 217, 10, -2 }, { 2355, 10, -2 }, { 1254, 10, -2 }, { -42, 10, -2 }, { -1694, 10, -2 }, { -9, 10, -1 }, { -1674, 10, -2 }, { -71, 10, -2 }, { 87, 10, -2 }, { 4, 10, -2 }, { 222, 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 { 1592202, 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 { 422, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 21, 6, 23, 19, 26, 27, 7, 18, 25, 22, 10, 14, 8, 12, 4, 3, 20, 2, 28, 13, 17, 5, 16, 15, 24, 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 { "39", "1 0.37", "10 -0.14", "11 0.41", "12 -0.14", "14 0.19", "15 0.31", "16 -0.15", "17 0.4", "18 0.28", "2 -0.5", "23 0.54", "24 0.3", "25 0.3", "26 0.27", "27 0.27", "28 -0.15", "29 0.03", "3 -0.68", "30 -0.15", "31 -0.17", "32 0.14", "34 0.14", "35 0.27", "36 -0.15", "37 -0.15", "38 -0.29", "4 -0.57", "44 0.15", "5 -0.6", "6 -0.62", "64 0.15", "65 0.15", "7 -0.66", "70 0.4", "76 0.15", "77 0.15", "78 0.15", "8 -0.81", "9 0.41" } }, { 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 { 104, 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 { "11", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 8 cation", "4 14 20 21 22 hydrophobe", "5 31 32 33 34 38 rings", "5 5 9 10 11 12 rings", "6 19 28 29 30 36 37 rings", "6 6 10 12 15 16 17 rings", "6 7 8 24 25 26 27 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }