PC-Compounds ::= { { id { id cid 60167834 }, 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 }, element { n, 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, 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, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 8, 10, 9, 13, 36, 12, 17, 13, 16, 16, 21, 7, 8, 9, 29, 30, 31, 32, 33, 34, 35, 11, 12, 15, 37, 38, 14, 21, 22, 17, 39, 19, 40, 20, 23, 24, 41, 20, 26, 25, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 27, 52, 28, 53, 28, 54, 55 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 42309, 10, -4 }, { 2395, 10, -4 }, { 74423, 10, -4 }, { -18838, 10, -4 }, { -37473, 10, -4 }, { 24029, 10, -4 }, { 32864, 10, -4 }, { 3321, 10, -3 }, { 9424, 10, -4 }, { 55063, 10, -4 }, { 61036, 10, -4 }, { 62111, 10, -4 }, { -11031, 10, -4 }, { -15652, 10, -4 }, { 73695, 10, -4 }, { -31764, 10, -4 }, { 7991, 10, -3 }, { -35422, 10, -4 }, { -404, 10, -2 }, { -42272, 10, -4 }, { -29094, 10, -4 }, { -7016, 10, -4 }, { -25885, 10, -4 }, { -45389, 10, -4 }, { -50689, 10, -4 }, { -46945, 10, -4 }, { -57236, 10, -4 }, { -55363, 10, -4 }, { 25236, 10, -4 }, { 36557, 10, -4 }, { 28975, 10, -4 }, { 29467, 10, -4 }, { 3719, 10, -3 }, { 4862, 10, -4 }, { 8421, 10, -4 }, { 704, 10, -3 }, { 56005, 10, -4 }, { 58056, 10, -4 }, { 78545, 10, -4 }, { 89789, 10, -4 }, { -29139, 10, -4 }, { -33764, 10, -4 }, { -3523, 10, -4 }, { 1622, 10, -4 }, { -12426, 10, -4 }, { -3123, 10, -3 }, { -18566, 10, -4 }, { -20366, 10, -4 }, { -51567, 10, -4 }, { -40066, 10, -4 }, { -52096, 10, -4 }, { -5232, 10, -3 }, { -45599, 10, -4 }, { -6379, 10, -3 }, { -6046, 10, -3 } }, y { { -428, 10, -4 }, { -16801, 10, -4 }, { 17704, 10, -4 }, { -6854, 10, -4 }, { -18689, 10, -4 }, { -7125, 10, -4 }, { 5185, 10, -4 }, { -9754, 10, -4 }, { -4461, 10, -4 }, { 3815, 10, -4 }, { -1258, 10, -4 }, { 13191, 10, -4 }, { -17438, 10, -4 }, { -28841, 10, -4 }, { 314, 10, -3 }, { -8134, 10, -4 }, { 12547, 10, -4 }, { 13428, 10, -4 }, { 2969, 10, -4 }, { 13363, 10, -4 }, { -28909, 10, -4 }, { -40474, 10, -4 }, { 25399, 10, -4 }, { 13031, 10, -4 }, { 24014, 10, -4 }, { 3227, 10, -4 }, { 24272, 10, -4 }, { 13878, 10, -4 }, { -14671, 10, -4 }, { 6053, 10, -4 }, { 1479, 10, -3 }, { -6426, 10, -4 }, { -1991, 10, -3 }, { 514, 10, -4 }, { 232, 10, -3 }, { -25488, 10, -4 }, { -8629, 10, -4 }, { 17555, 10, -4 }, { -673, 10, -4 }, { 16301, 10, -4 }, { 455, 10, -3 }, { -37382, 10, -4 }, { -45395, 10, -4 }, { -37338, 10, -4 }, { -47956, 10, -4 }, { 34959, 10, -4 }, { 25662, 10, -4 }, { 24666, 10, -4 }, { 22062, 10, -4 }, { 12165, 10, -4 }, { 4411, 10, -4 }, { 32234, 10, -4 }, { -4791, 10, -4 }, { 32565, 10, -4 }, { 1408, 10, -3 } }, z { { -5119, 10, -4 }, { -5811, 10, -4 }, { -5227, 10, -4 }, { -5459, 10, -4 }, { 4204, 10, -4 }, { -11452, 10, -4 }, { -14179, 10, -4 }, { 625, 10, -4 }, { -8425, 10, -4 }, { -1137, 10, -4 }, { 10349, 10, -4 }, { -8512, 10, -4 }, { -2443, 10, -4 }, { 3804, 10, -4 }, { 14057, 10, -4 }, { -1906, 10, -4 }, { 6002, 10, -4 }, { 17432, 10, -4 }, { -497, 10, -3 }, { 4142, 10, -4 }, { 6923, 10, -4 }, { 7121, 10, -4 }, { 19042, 10, -4 }, { 29151, 10, -4 }, { 939, 10, -4 }, { -17285, 10, -4 }, { -11377, 10, -4 }, { -20488, 10, -4 }, { -19371, 10, -4 }, { -24428, 10, -4 }, { -10657, 10, -4 }, { 10356, 10, -4 }, { 1306, 10, -4 }, { -17069, 10, -4 }, { 138, 10, -4 }, { -822, 10, -3 }, { 16546, 10, -4 }, { -17588, 10, -4 }, { 2297, 10, -3 }, { 8457, 10, -4 }, { 18689, 10, -4 }, { 11844, 10, -4 }, { -2015, 10, -4 }, { 13079, 10, -4 }, { 13019, 10, -4 }, { 19072, 10, -4 }, { 10891, 10, -4 }, { 28477, 10, -4 }, { 29622, 10, -4 }, { 38687, 10, -4 }, { 28262, 10, -4 }, { 7853, 10, -4 }, { -24509, 10, -4 }, { -13874, 10, -4 }, { -30077, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0396169A00000001" }, { 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 { 995459, 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 { 50889, 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 17894354375554356348", "10291535 26 18131358513816336363", "10928967 22 8214136309510004701", "11036077 4 14273745045061520817", "11135609 201 18339930286818118793", "11524674 6 14056996135469980897", "12107183 9 17967525779740974358", "12895837 130 16988572273245892425", "12988421 55 18409454648329449651", "13782708 43 10809342265593821020", "14068700 675 18047749584072892295", "15021287 119 16515683377231942750", "15119646 57 16342878542263878123", "15183329 4 18344143700942844680", "15348495 7 15719401654670590212", "15352257 5 12973882603221734664", "15461852 350 18130500950533994566", "15467298 65 11959190574909047500", "16993427 108 16084215318305378139", "20554085 129 18270379621391886427", "21033648 29 17969229945338636469", "21401589 2 18270696298158003435", "21599406 157 13614253568174782340", "21795232 338 7925912594947521519", "2303208 19 11530477853138953670", "249057 25 17458912668403940398", "2748736 6 18341608205485434540", "283562 15 18334861667021574019", "3663271 9 17968372464114112786", "397830 11 12613323152649445508", "4144715 1 18190469440579767282", "469060 322 18042708203469348827", "484985 159 14490759022242480187", "504579 68 11887683840458848618", "5104073 3 18113901541938192642", "563151 74 16660642891348200769", "7226269 152 18341894091066419664", "7970288 3 10159396718600165149", "9981440 41 18408891728457241195", "999808 66 8070028887093449660" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55132, 10, -2 }, { 2037, 10, -2 }, { 341, 10, -2 }, { 189, 10, -2 }, { 4035, 10, -2 }, { 283, 10, -2 }, { -74, 10, -2 }, { -1628, 10, -2 }, { -72, 10, -2 }, { -428, 10, -2 }, { -101, 10, -2 }, { -246, 10, -2 }, { -114, 10, -2 }, { -6, 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 { 1189373, 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 { 2987, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 108, 78, 39, 88, 18, 67, 49, 58, 42, 131, 96, 11, 40, 19, 53, 54, 87, 90, 62, 101, 41, 72, 114, 81, 130, 115, 2, 117, 93, 112, 16, 57, 36, 106, 37, 77, 102, 64, 74, 125, 76, 13, 84, 35, 82, 134, 129, 119, 133, 127, 110, 79, 111, 15, 17, 85, 55, 73, 103, 97, 86, 3, 23, 29, 59, 25, 71, 61, 109, 45, 123, 38, 104, 9, 91, 83, 28, 14, 56, 70, 68, 63, 32, 113, 89, 24, 98, 100, 105, 21, 48, 132, 50, 75, 107, 124, 66, 80, 118, 44, 47, 65, 30, 126, 94, 92, 128, 8, 51, 10, 12, 60, 26, 27, 22, 95, 69, 7, 52, 43, 121, 34, 20, 116, 4, 31, 5, 33, 46, 99, 6, 122, 120 } } } } }, 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 { "34", "1 -0.59", "10 0.1", "11 -0.15", "12 0.16", "13 0.41", "14 -0.14", "15 -0.15", "16 0.62", "17 0.16", "18 0.14", "2 -0.87", "20 -0.14", "21 0.16", "22 0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.62", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "42 0.15", "5 -0.62", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.25", "8 0.25", "9 0.37" } }, { 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 { "10", "1 1 cation", "1 2 donor", "1 3 acceptor", "3 18 23 24 hydrophobe", "3 2 4 13 cation", "3 4 5 16 cation", "4 1 6 7 8 rings", "6 19 20 25 26 27 28 rings", "6 3 10 11 12 15 17 rings", "6 4 5 13 14 16 21 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }