PC-Compound ::= { id { id cid 56639539 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 23, 16, 25, 7, 9, 13, 12, 16, 45, 20, 25, 52, 8, 12, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 41, 42, 15, 43, 44, 46, 47, 48, 17, 18, 19, 20, 49, 22, 50, 21, 22, 51, 24, 27, 25, 26, 28, 53, 29, 54, 29, 55, 56 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 30, parity any, 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 }, conformers { { x { { -42238, 10, -4 }, { 15042, 10, -4 }, { -50487, 10, -4 }, { 58364, 10, -4 }, { 22696, 10, -4 }, { -31236, 10, -4 }, { 44358, 10, -4 }, { 43847, 10, -4 }, { 67059, 10, -4 }, { 52758, 10, -4 }, { 66922, 10, -4 }, { 36593, 10, -4 }, { 5966, 10, -3 }, { 72004, 10, -4 }, { 73463, 10, -4 }, { 12688, 10, -4 }, { -792, 10, -4 }, { -9857, 10, -4 }, { -4667, 10, -4 }, { -23003, 10, -4 }, { -26757, 10, -4 }, { -1753, 10, -3 }, { -53244, 10, -4 }, { -53508, 10, -4 }, { -44993, 10, -4 }, { -62637, 10, -4 }, { -62096, 10, -4 }, { -7134, 10, -3 }, { -7107, 10, -3 }, { 39163, 10, -4 }, { 33608, 10, -4 }, { 47278, 10, -4 }, { 64078, 10, -4 }, { 77448, 10, -4 }, { 48688, 10, -4 }, { 52927, 10, -4 }, { 71616, 10, -4 }, { 72941, 10, -4 }, { 40647, 10, -4 }, { 3695, 10, -3 }, { 59952, 10, -4 }, { 50977, 10, -4 }, { 71312, 10, -4 }, { 81146, 10, -4 }, { 20473, 10, -4 }, { 74536, 10, -4 }, { 6475, 10, -3 }, { 82334, 10, -4 }, { -678, 10, -3 }, { 1919, 10, -4 }, { -2022, 10, -3 }, { -26189, 10, -4 }, { -63032, 10, -4 }, { -62112, 10, -4 }, { -78333, 10, -4 }, { -77854, 10, -4 } }, y { { 1874, 10, -3 }, { -14585, 10, -4 }, { -1987, 10, -3 }, { -2119, 10, -4 }, { 7302, 10, -4 }, { -10889, 10, -4 }, { 2246, 10, -4 }, { 14972, 10, -4 }, { 818, 10, -3 }, { 26103, 10, -4 }, { 20951, 10, -4 }, { 4209, 10, -4 }, { -14749, 10, -4 }, { -22346, 10, -4 }, { -35655, 10, -4 }, { -2416, 10, -4 }, { 2285, 10, -4 }, { -596, 10, -3 }, { 15022, 10, -4 }, { -17, 10, -2 }, { 11312, 10, -4 }, { 19558, 10, -4 }, { 7269, 10, -4 }, { -628, 10, -3 }, { -12364, 10, -4 }, { -14856, 10, -4 }, { 12099, 10, -4 }, { -9971, 10, -4 }, { 3513, 10, -4 }, { -5513, 10, -4 }, { 18674, 10, -4 }, { 12433, 10, -4 }, { 10526, 10, -4 }, { 474, 10, -3 }, { 29964, 10, -4 }, { 34495, 10, -4 }, { 18964, 10, -4 }, { 28682, 10, -4 }, { 12403, 10, -4 }, { -4844, 10, -4 }, { -13237, 10, -4 }, { -21158, 10, -4 }, { -242, 10, -2 }, { -16558, 10, -4 }, { 17092, 10, -4 }, { -3417, 10, -3 }, { -42048, 10, -4 }, { -40964, 10, -4 }, { -15928, 10, -4 }, { 21718, 10, -4 }, { 29691, 10, -4 }, { -18063, 10, -4 }, { -25432, 10, -4 }, { 22616, 10, -4 }, { -16679, 10, -4 }, { 7367, 10, -4 } }, z { { -7452, 10, -4 }, { 6722, 10, -4 }, { -21568, 10, -4 }, { -2222, 10, -4 }, { 6823, 10, -4 }, { -13175, 10, -4 }, { -38, 10, -2 }, { -12469, 10, -4 }, { 3572, 10, -4 }, { -7038, 10, -4 }, { -4831, 10, -4 }, { 9315, 10, -4 }, { 4989, 10, -4 }, { 196, 10, -4 }, { 741, 10, -3 }, { 5673, 10, -4 }, { 2909, 10, -4 }, { -3747, 10, -4 }, { 6868, 10, -4 }, { -6305, 10, -4 }, { -2677, 10, -4 }, { 3983, 10, -4 }, { 35, 10, -3 }, { -3016, 10, -4 }, { -13476, 10, -4 }, { 3338, 10, -4 }, { 10104, 10, -4 }, { 13071, 10, -4 }, { 16454, 10, -4 }, { -9603, 10, -4 }, { -13664, 10, -4 }, { -22597, 10, -4 }, { 13868, 10, -4 }, { 4028, 10, -4 }, { 2376, 10, -4 }, { -14084, 10, -4 }, { -14552, 10, -4 }, { 78, 10, -4 }, { 15327, 10, -4 }, { 15466, 10, -4 }, { 15855, 10, -4 }, { 2952, 10, -4 }, { -10594, 10, -4 }, { 1881, 10, -4 }, { 5383, 10, -4 }, { 18202, 10, -4 }, { 5665, 10, -4 }, { 3814, 10, -4 }, { -6878, 10, -4 }, { 12316, 10, -4 }, { 6906, 10, -4 }, { -18341, 10, -4 }, { 83, 10, -3 }, { 12893, 10, -4 }, { 17973, 10, -4 }, { 24009, 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 "0360403300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 799352, 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 { 5076, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10299344 5 18343867735749330245", "10595046 47 18412824712062595780", "11524674 6 15913326914291680325", "11991303 11 15575010488970474106", "12166972 35 18040720260001695804", "12236239 1 18409167709938171060", "13533116 47 18409727375080056048", "1361 4 18338233872945842542", "14675020 138 15769772417512651390", "14849402 71 18264496267826945933", "14856354 85 17846502578032541053", "15183329 4 17632579365821534653", "15419008 47 15430031093497867741", "15461852 350 12829213273663557217", "15716309 27 18410857663952819537", "1577012 14 18341893013346035764", "17093844 174 13973957702121352495", "18335252 98 18261397788419489936", "20157964 124 18260830436799992172", "21267235 1 18409170974418887968", "23035841 295 18202846552304315033", "23081809 10 18272645787723223774", "23522609 53 18128559195677593377", "2747138 104 17022911154994233021", "3004659 81 18202005409372704294", "34797466 226 16443072724761142342", "4073 2 18042126617399577202", "4149490 64 18260829328714118362", "4258327 124 16516548736091202988", "4325135 7 17386006204434514889", "44317340 157 18410008866730915940", "999808 66 18187373155674701539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57397, 10, -2 }, { 2442, 10, -2 }, { 272, 10, -2 }, { 129, 10, -2 }, { 1227, 10, -2 }, { 92, 10, -2 }, { 25, 10, -2 }, { 791, 10, -2 }, { -335, 10, -2 }, { 509, 10, -2 }, { 18, 10, -2 }, { -191, 10, -2 }, { 27, 10, -2 }, { -212, 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 { 121326, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 321, 10, 0 } } } } }, data { { urn { label "Conformer", 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, 78, 4, 47, 44, 11, 130, 59, 107, 105, 87, 60, 19, 141, 128, 69, 21, 77, 100, 101, 75, 126, 147, 38, 76, 16, 140, 28, 114, 72, 129, 43, 53, 50, 61, 88, 94, 132, 20, 138, 84, 120, 26, 48, 112, 12, 9, 115, 133, 56, 93, 41, 85, 99, 42, 118, 37, 5, 23, 117, 123, 82, 74, 125, 46, 8, 145, 79, 139, 40, 36, 52, 137, 89, 97, 39, 54, 17, 96, 6, 15, 7, 35, 143, 83, 62, 113, 13, 109, 67, 64, 98, 95, 3, 110, 134, 33, 102, 22, 142, 25, 34, 91, 45, 63, 90, 27, 146, 31, 2, 58, 127, 49, 131, 24, 32, 103, 57, 111, 144, 119, 104, 65, 29, 81, 80, 18, 70, 122, 10, 106, 30, 92, 73, 66, 108, 14, 71, 116, 51, 121, 55, 135, 68, 124, 136, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.2", "12 0.3", "13 0.27", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 0.1", "22 -0.15", "23 0.1", "24 0.09", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "45 0.37", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 76, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 17 18 19 20 21 22 rings", "6 23 24 26 27 28 29 rings", "6 4 7 8 9 10 11 rings", "7 1 6 20 21 23 24 25 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }