PC-Compound ::= { id { id cid 5283731 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 20, 68, 26, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 23, 24, 22, 25, 26, 57, 58, 59, 60, 61, 62, 63, 64, 27, 29, 28, 65, 28, 66, 67, 69, 70, 71, 72 }, order { 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, 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, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 28, bottom 22, below 65, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 51, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 25, parity same, 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 }, conformers { { x { { 80473, 10, -4 }, { -6906, 10, -3 }, { 8687, 10, -4 }, { 21731, 10, -4 }, { -821, 10, -4 }, { 17076, 10, -4 }, { 2133, 10, -4 }, { 9565, 10, -4 }, { 33051, 10, -4 }, { -14891, 10, -4 }, { 429, 10, -3 }, { -2778, 10, -4 }, { -15887, 10, -4 }, { 45403, 10, -4 }, { 36724, 10, -4 }, { -25903, 10, -4 }, { 51521, 10, -4 }, { 63366, 10, -4 }, { -39273, 10, -4 }, { 699, 10, -2 }, { -50299, 10, -4 }, { -64181, 10, -4 }, { 76098, 10, -4 }, { 60177, 10, -4 }, { -49811, 10, -4 }, { -7325, 10, -3 }, { -58748, 10, -4 }, { -73027, 10, -4 }, { -42265, 10, -4 }, { 25261, 10, -4 }, { 255, 10, -3 }, { 2276, 10, -3 }, { 18374, 10, -4 }, { -9, 10, -4 }, { -3813, 10, -4 }, { 18264, 10, -4 }, { 10718, 10, -4 }, { 29729, 10, -4 }, { 3895, 10, -4 }, { -5641, 10, -4 }, { 11071, 10, -4 }, { -988, 10, -4 }, { -3813, 10, -4 }, { -18673, 10, -4 }, { -23531, 10, -4 }, { 42723, 10, -4 }, { 53102, 10, -4 }, { 29243, 10, -4 }, { 45977, 10, -4 }, { 38563, 10, -4 }, { -24325, 10, -4 }, { 4399, 10, -3 }, { 54797, 10, -4 }, { 71044, 10, -4 }, { 60134, 10, -4 }, { -40648, 10, -4 }, { -63657, 10, -4 }, { -68666, 10, -4 }, { 81692, 10, -4 }, { 6854, 10, -3 }, { 83288, 10, -4 }, { 52119, 10, -4 }, { 65375, 10, -4 }, { 5572, 10, -3 }, { -83512, 10, -4 }, { -54475, 10, -4 }, { -5914, 10, -3 }, { 84784, 10, -4 }, { -78734, 10, -4 }, { -77852, 10, -4 }, { -42239, 10, -4 }, { -36295, 10, -4 }, { -59617, 10, -4 } }, y { { -25448, 10, -4 }, { -9022, 10, -4 }, { 14921, 10, -4 }, { 6854, 10, -4 }, { 3345, 10, -4 }, { -5828, 10, -4 }, { -7488, 10, -4 }, { 25162, 10, -4 }, { 14103, 10, -4 }, { 8177, 10, -4 }, { 22253, 10, -4 }, { 25123, 10, -4 }, { 2132, 10, -3 }, { 5137, 10, -4 }, { 27013, 10, -4 }, { 1615, 10, -4 }, { -945, 10, -4 }, { -10033, 10, -4 }, { 6402, 10, -4 }, { -17287, 10, -4 }, { -162, 10, -4 }, { 4941, 10, -4 }, { -7582, 10, -4 }, { -26751, 10, -4 }, { -12837, 10, -4 }, { -591, 10, -3 }, { -23677, 10, -4 }, { -18666, 10, -4 }, { -14732, 10, -4 }, { 3676, 10, -4 }, { -769, 10, -4 }, { -14594, 10, -4 }, { -4965, 10, -4 }, { -17509, 10, -4 }, { -6143, 10, -4 }, { 23261, 10, -4 }, { 35338, 10, -4 }, { 1703, 10, -3 }, { 1556, 10, -3 }, { 2673, 10, -3 }, { 30438, 10, -4 }, { 18014, 10, -4 }, { 34959, 10, -4 }, { 29336, 10, -4 }, { 20837, 10, -4 }, { -2965, 10, -4 }, { 10994, 10, -4 }, { 34849, 10, -4 }, { 31174, 10, -4 }, { 25309, 10, -4 }, { -8052, 10, -4 }, { -6831, 10, -4 }, { 7066, 10, -4 }, { -4152, 10, -4 }, { -17569, 10, -4 }, { 15805, 10, -4 }, { 13371, 10, -4 }, { 8713, 10, -4 }, { -1299, 10, -3 }, { -1434, 10, -4 }, { -949, 10, -4 }, { -21374, 10, -4 }, { -32853, 10, -4 }, { -33774, 10, -4 }, { -215, 10, -3 }, { -27402, 10, -4 }, { -3228, 10, -3 }, { -29979, 10, -4 }, { -26571, 10, -4 }, { -16724, 10, -4 }, { -24301, 10, -4 }, { -6861, 10, -4 }, { -11292, 10, -4 } }, z { { -1733, 10, -4 }, { -20754, 10, -4 }, { 251, 10, -3 }, { 4762, 10, -4 }, { -1429, 10, -4 }, { 12218, 10, -4 }, { 8993, 10, -4 }, { -9054, 10, -4 }, { 119, 10, -2 }, { -3792, 10, -4 }, { 1545, 10, -3 }, { -18281, 10, -4 }, { -1127, 10, -3 }, { 14192, 10, -4 }, { 4537, 10, -4 }, { 151, 10, -4 }, { 1507, 10, -4 }, { 4983, 10, -4 }, { -2337, 10, -4 }, { -6959, 10, -4 }, { 1608, 10, -4 }, { -1558, 10, -4 }, { -17035, 10, -4 }, { -14011, 10, -4 }, { 8827, 10, -4 }, { -7481, 10, -4 }, { 3324, 10, -4 }, { 965, 10, -4 }, { 19766, 10, -4 }, { -5151, 10, -4 }, { -11089, 10, -4 }, { 8919, 10, -4 }, { 23067, 10, -4 }, { 5126, 10, -4 }, { 18103, 10, -4 }, { -15434, 10, -4 }, { -5149, 10, -4 }, { 21947, 10, -4 }, { 24102, 10, -4 }, { 14449, 10, -4 }, { 18041, 10, -4 }, { -26464, 10, -4 }, { -23019, 10, -4 }, { -4331, 10, -4 }, { -1911, 10, -3 }, { 21087, 10, -4 }, { 19387, 10, -4 }, { 5751, 10, -4 }, { 8707, 10, -4 }, { -6112, 10, -4 }, { 4727, 10, -4 }, { -3785, 10, -4 }, { -5193, 10, -4 }, { 10193, 10, -4 }, { 12299, 10, -4 }, { -7569, 10, -4 }, { -8562, 10, -4 }, { 7724, 10, -4 }, { -24757, 10, -4 }, { -22014, 10, -4 }, { -12098, 10, -4 }, { -19097, 10, -4 }, { -21491, 10, -4 }, { -6875, 10, -4 }, { -8181, 10, -4 }, { -6072, 10, -4 }, { 10122, 10, -4 }, { -918, 10, -3 }, { -4049, 10, -4 }, { 10626, 10, -4 }, { 24895, 10, -4 }, { 24258, 10, -4 }, { -20629, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00509F9300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 888582, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50817, 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 { "10 15 12679456508626771314", "10076449 9 18343027684019039182", "10319688 67 12535339091320204654", "11393246 34 18410856542697544071", "117089 54 17842850923866100102", "12236239 1 18341890853299440321", "13533116 47 17775563157265852904", "13617811 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"3004659 81 17168137975179781777", "335352 9 17894343381461172629", "4107672 100 17677328304014784581", "4340502 62 16056883562844666261", "437815 12 18411421712948500329", "46194498 28 18333732421482349036", "474113 269 17632852023968754869", "504579 68 17095242518557630174", "5104073 3 14763762244417254530", "5265222 85 14201404897704123649", "5385378 56 11959741455740024452", "563151 248 16415473865664108598", "59755656 215 18113896039794734578", "9831232 110 18410855430665083142", "9896288 288 17559403444015176281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58507, 10, -2 }, { 225, 10, -1 }, { 296, 10, -2 }, { 161, 10, -2 }, { 261, 10, -2 }, { 32, 10, -2 }, { -16, 10, -2 }, { -2111, 10, -2 }, { -644, 10, -2 }, { 246, 10, -2 }, { -57, 10, -2 }, { 33, 10, -2 }, { 7, 10, -2 }, { 243, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1201116, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3378, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 4, 9, 7, 12, 8, 13, 3, 6, 2, 11, 10, 5, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.68", "10 -0.28", "13 0.14", "16 -0.15", "19 -0.15", "2 -0.68", "20 0.28", "21 -0.14", "22 0.14", "25 -0.14", "26 0.28", "27 0.14", "29 -0.3", "5 0.14", "51 0.15", "56 0.15", "68 0.4", "71 0.15", "72 0.15", "73 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "3 20 23 24 hydrophobe", "4 9 14 17 18 hydrophobe", "5 3 4 5 6 7 rings", "6 21 22 25 26 27 28 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 29, 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 1 } }