PC-Compounds ::= { { id { id cid 60183653 }, 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 }, element { o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 10, 13, 48, 28, 31, 6, 8, 10, 17, 7, 13, 32, 8, 14, 33, 17, 34, 10, 11, 12, 35, 15, 36, 37, 16, 38, 39, 40, 41, 18, 19, 16, 42, 43, 44, 45, 20, 46, 21, 47, 22, 49, 22, 50, 23, 24, 25, 26, 27, 28, 51, 29, 52, 30, 30, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, triple, 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, double, single, double, single, single, single, single, triple, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 13, bottom 7, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 8, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 17, bottom 7, below 34, 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 }, conformers { { x { { 51804, 10, -4 }, { 19032, 10, -4 }, { -8906, 10, -3 }, { 39884, 10, -4 }, { 51786, 10, -4 }, { 33023, 10, -4 }, { 24621, 10, -4 }, { 34698, 10, -4 }, { 5395, 10, -3 }, { 48553, 10, -4 }, { 67104, 10, -4 }, { 57243, 10, -4 }, { 26183, 10, -4 }, { 9829, 10, -4 }, { 77418, 10, -4 }, { 72279, 10, -4 }, { 44175, 10, -4 }, { 6434, 10, -4 }, { -165, 10, -4 }, { -6957, 10, -4 }, { -13555, 10, -4 }, { -16951, 10, -4 }, { -30668, 10, -4 }, { -422, 10, -2 }, { -55932, 10, -4 }, { -65922, 10, -4 }, { -5933, 10, -3 }, { -79311, 10, -4 }, { -72719, 10, -4 }, { -8271, 10, -3 }, { -102537, 10, -4 }, { 39786, 10, -4 }, { 25303, 10, -4 }, { 30562, 10, -4 }, { 46584, 10, -4 }, { 70321, 10, -4 }, { 66208, 10, -4 }, { 54942, 10, -4 }, { 51723, 10, -4 }, { 1934, 10, -3 }, { 33537, 10, -4 }, { 77687, 10, -4 }, { 87489, 10, -4 }, { 74616, 10, -4 }, { 76605, 10, -4 }, { 1387, 10, -3 }, { 2374, 10, -4 }, { 14808, 10, -4 }, { -9446, 10, -4 }, { -21231, 10, -4 }, { -63367, 10, -4 }, { -51656, 10, -4 }, { -75355, 10, -4 }, { -92899, 10, -4 }, { -108956, 10, -4 }, { -105458, 10, -4 }, { -104265, 10, -4 } }, y { { 5257, 10, -4 }, { -22307, 10, -4 }, { -8221, 10, -4 }, { -4678, 10, -4 }, { -19183, 10, -4 }, { -15757, 10, -4 }, { -16675, 10, -4 }, { -7333, 10, -4 }, { 14212, 10, -4 }, { 4591, 10, -4 }, { 895, 10, -3 }, { 27647, 10, -4 }, { -11298, 10, -4 }, { -12369, 10, -4 }, { 19922, 10, -4 }, { 27216, 10, -4 }, { -13907, 10, -4 }, { 1077, 10, -4 }, { -21924, 10, -4 }, { 4968, 10, -4 }, { -18032, 10, -4 }, { -4586, 10, -4 }, { -598, 10, -4 }, { 2754, 10, -4 }, { 6743, 10, -4 }, { -2804, 10, -4 }, { 20183, 10, -4 }, { 109, 10, -3 }, { 24076, 10, -4 }, { 1453, 10, -3 }, { -3543, 10, -4 }, { -24265, 10, -4 }, { -26897, 10, -4 }, { 1542, 10, -4 }, { 15998, 10, -4 }, { -349, 10, -4 }, { 6901, 10, -4 }, { 3575, 10, -3 }, { 29714, 10, -4 }, { -2874, 10, -4 }, { -8409, 10, -4 }, { 26741, 10, -4 }, { 15903, 10, -4 }, { 21533, 10, -4 }, { 37211, 10, -4 }, { 8893, 10, -4 }, { -3242, 10, -3 }, { -19193, 10, -4 }, { 15497, 10, -4 }, { -25597, 10, -4 }, { -13309, 10, -4 }, { 27743, 10, -4 }, { 34545, 10, -4 }, { 18245, 10, -4 }, { -12272, 10, -4 }, { 882, 10, -4 }, { 3256, 10, -4 } }, z { { 19715, 10, -4 }, { 27311, 10, -4 }, { 2544, 10, -4 }, { 2794, 10, -4 }, { -26166, 10, -4 }, { 913, 10, -3 }, { -3661, 10, -4 }, { -1047, 10, -3 }, { -2268, 10, -4 }, { 7871, 10, -4 }, { -8117, 10, -4 }, { 426, 10, -3 }, { 21846, 10, -4 }, { -3293, 10, -4 }, { -571, 10, -3 }, { 6571, 10, -4 }, { -19176, 10, -4 }, { -4791, 10, -4 }, { -1453, 10, -4 }, { -4448, 10, -4 }, { -1109, 10, -4 }, { -2609, 10, -4 }, { -2253, 10, -4 }, { -1951, 10, -4 }, { -159, 10, -3 }, { 313, 10, -4 }, { -3133, 10, -4 }, { 673, 10, -4 }, { -2775, 10, -4 }, { -873, 10, -4 }, { 2821, 10, -4 }, { 1067, 10, -3 }, { -7763, 10, -4 }, { -15307, 10, -4 }, { -10158, 10, -4 }, { -3274, 10, -4 }, { -18835, 10, -4 }, { -2778, 10, -4 }, { 13482, 10, -4 }, { 2048, 10, -3 }, { 29415, 10, -4 }, { -14294, 10, -4 }, { -4274, 10, -4 }, { 15647, 10, -4 }, { 7576, 10, -4 }, { -5877, 10, -4 }, { -25, 10, -3 }, { 35497, 10, -4 }, { -5548, 10, -4 }, { 342, 10, -4 }, { 1531, 10, -4 }, { -4623, 10, -4 }, { -3978, 10, -4 }, { -698, 10, -4 }, { 4398, 10, -4 }, { -6764, 10, -4 }, { 11232, 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 "0396546500000001" }, { 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 { 805416, 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 { 45674, 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 18260265265847013633", "10162869 55 16878225363813178599", "10280341 67 17985536996081831880", "10816530 90 18130498713083055408", "11115154 58 14189579658463287210", "11315181 36 18342740699142938161", "11578821 258 18337387146652342109", "11991303 11 16343692262441494069", "12373685 5 15285647629006057625", "12522641 24 18113894919704965522", "12539765 74 17703516493793002071", "13782708 43 11314303932188779981", "14040221 8 15912774873629251025", "14216079 64 8790892877701400548", "14251757 52 18410854360622159697", "14251764 18 18040714775586447037", "14565420 104 18040429993210755410", "14849402 71 18412262870205806449", "15183329 4 14908181941247547695", "15188451 53 10953732300984478470", "15840311 113 18186522107477627084", "16989713 51 17273403093037218767", "17686467 74 18187364372893965425", "20105231 36 13614241517055057293", "20505436 4 18409160039512215342", "21130935 74 18042123172925840619", "21344244 78 15357690891012451732", "22149856 69 17096089065913899357", "22224240 67 17967532372500215579", "23569943 247 9150635511757483781", "24771293 8 18334292093573785909", "25269216 80 17131259286306758759", "3418910 222 18272094894730388257", "34797466 226 18131918143701918207", "4073 2 18335423478597334043", "4093350 32 18060140925165964244", "4169191 19 18411133616003157213", "4340502 62 17022900138223641250", "4403749 210 18333445444768400983", "504579 68 16056883532842945021", "5080951 261 16878219879493714035", "5109719 28 18411706491356422313", "5718773 13 9007065668763951400", "5758199 1 18113335323419018043", "59682541 35 17967816072259332193", "59682541 52 17274829026299617502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6104, 10, -1 }, { 2899, 10, -2 }, { 266, 10, -2 }, { 152, 10, -2 }, { 5428, 10, -2 }, { 89, 10, -2 }, { -41, 10, -2 }, { 1781, 10, -2 }, { 69, 10, -2 }, { -346, 10, -2 }, { -11, 10, -2 }, { -333, 10, -2 }, { -103, 10, -2 }, { 132, 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 { 1314265, 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 { 3352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 34, 32, 7, 6, 17, 36, 4, 20, 28, 37, 9, 19, 13, 26, 22, 29, 21, 15, 30, 5, 16, 11, 23, 14, 33, 2, 18, 10, 27, 38, 24, 8, 12, 25, 31, 35 } } } } }, 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 { "36", "1 -0.57", "10 0.57", "13 0.28", "14 -0.11", "17 0.38", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.07", "23 -0.07", "24 -0.07", "25 0.07", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "4 -0.51", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.22", "7 0.11", "8 0.41", "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 { 68, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "4 4 6 7 8 rings", "5 9 11 12 15 16 rings", "6 14 18 19 20 21 22 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }