PC-Compounds ::= { { id { id cid 68883953 }, 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 }, element { o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 17, 33, 34, 10, 16, 47, 15, 17, 48, 16, 18, 16, 19, 17, 21, 49, 18, 27, 28, 11, 12, 15, 35, 13, 14, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 46, 20, 20, 22, 23, 24, 29, 25, 50, 26, 51, 30, 31, 26, 52, 53, 54, 55, 56, 57, 58, 59, 32, 60, 33, 61, 62, 63, 64, 33, 65, 66, 67, 68 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -42188, 10, -4 }, { -96413, 10, -4 }, { 29841, 10, -4 }, { -25865, 10, -4 }, { 42371, 10, -4 }, { 49203, 10, -4 }, { -45532, 10, -4 }, { 55268, 10, -4 }, { -6976, 10, -4 }, { 19977, 10, -4 }, { 704, 10, -4 }, { 269, 10, -3 }, { 10535, 10, -4 }, { 12411, 10, -4 }, { -16342, 10, -4 }, { 40953, 10, -4 }, { -38411, 10, -4 }, { 53332, 10, -4 }, { 60051, 10, -4 }, { 62626, 10, -4 }, { -58454, 10, -4 }, { 69131, 10, -4 }, { 74002, 10, -4 }, { -64208, 10, -4 }, { 80468, 10, -4 }, { 82908, 10, -4 }, { 62769, 10, -4 }, { 49691, 10, -4 }, { -65456, 10, -4 }, { -76964, 10, -4 }, { -56938, 10, -4 }, { -78212, 10, -4 }, { -83966, 10, -4 }, { -103003, 10, -4 }, { -13025, 10, -4 }, { 25117, 10, -4 }, { -6207, 10, -4 }, { 6177, 10, -4 }, { 8279, 10, -4 }, { -298, 10, -3 }, { 4743, 10, -4 }, { 16071, 10, -4 }, { 19451, 10, -4 }, { 6722, 10, -4 }, { -1075, 10, -3 }, { -2169, 10, -3 }, { 28521, 10, -4 }, { -23431, 10, -4 }, { -40819, 10, -4 }, { 67451, 10, -4 }, { 7619, 10, -3 }, { 87371, 10, -4 }, { 91709, 10, -4 }, { 71788, 10, -4 }, { 5662, 10, -3 }, { 65981, 10, -4 }, { 39009, 10, -4 }, { 54719, 10, -4 }, { 50682, 10, -4 }, { -61734, 10, -4 }, { -8155, 10, -3 }, { -5477, 10, -3 }, { -47589, 10, -4 }, { -62857, 10, -4 }, { -83101, 10, -4 }, { -112771, 10, -4 }, { -104884, 10, -4 }, { -97585, 10, -4 } }, y { { -19854, 10, -4 }, { 15744, 10, -4 }, { -15689, 10, -4 }, { -13593, 10, -4 }, { 3075, 10, -4 }, { -12009, 10, -4 }, { -156, 10, -3 }, { 22059, 10, -4 }, { -18898, 10, -4 }, { -12653, 10, -4 }, { -64, 10, -2 }, { -30056, 10, -4 }, { -1629, 10, -4 }, { -25372, 10, -4 }, { -23714, 10, -4 }, { -7842, 10, -4 }, { -1231, 10, -3 }, { 10427, 10, -4 }, { -4438, 10, -4 }, { 7228, 10, -4 }, { 2953, 10, -4 }, { -7965, 10, -4 }, { 15067, 10, -4 }, { 1394, 10, -3 }, { -222, 10, -4 }, { 11308, 10, -4 }, { 2133, 10, -3 }, { 34709, 10, -4 }, { -3733, 10, -4 }, { 18239, 10, -4 }, { 21294, 10, -4 }, { 564, 10, -4 }, { 11552, 10, -4 }, { 8446, 10, -4 }, { -16192, 10, -4 }, { -9177, 10, -4 }, { 1821, 10, -4 }, { -8483, 10, -4 }, { -33625, 10, -4 }, { -38648, 10, -4 }, { 2003, 10, -4 }, { 7016, 10, -4 }, { -33464, 10, -4 }, { -23443, 10, -4 }, { -2617, 10, -3 }, { -32731, 10, -4 }, { -23723, 10, -4 }, { -7008, 10, -4 }, { 3615, 10, -4 }, { -16943, 10, -4 }, { 24112, 10, -4 }, { -3229, 10, -4 }, { 17332, 10, -4 }, { 15223, 10, -4 }, { 16874, 10, -4 }, { 31234, 10, -4 }, { 33666, 10, -4 }, { 38362, 10, -4 }, { 42401, 10, -4 }, { -123, 10, -2 }, { 2679, 10, -3 }, { 14629, 10, -4 }, { 25508, 10, -4 }, { 29632, 10, -4 }, { -5076, 10, -4 }, { 13145, 10, -4 }, { -1929, 10, -4 }, { 9133, 10, -4 } }, z { { -4386, 10, -4 }, { -4511, 10, -4 }, { -4645, 10, -4 }, { 10763, 10, -4 }, { -9911, 10, -4 }, { 7595, 10, -4 }, { 9937, 10, -4 }, { -1511, 10, -3 }, { -3727, 10, -4 }, { -14824, 10, -4 }, { 743, 10, -4 }, { -7873, 10, -4 }, { -9959, 10, -4 }, { -18707, 10, -4 }, { 734, 10, -3 }, { -2225, 10, -4 }, { 4546, 10, -4 }, { -725, 10, -3 }, { 9992, 10, -4 }, { 2608, 10, -4 }, { 6373, 10, -4 }, { 19946, 10, -4 }, { 5201, 10, -4 }, { 12758, 10, -4 }, { 22586, 10, -4 }, { 15207, 10, -4 }, { -27451, 10, -4 }, { -10874, 10, -4 }, { -3669, 10, -4 }, { 9099, 10, -4 }, { 23545, 10, -4 }, { -7325, 10, -4 }, { -942, 10, -4 }, { -1485, 10, -3 }, { -12497, 10, -4 }, { -23882, 10, -4 }, { 2937, 10, -4 }, { 10025, 10, -4 }, { 864, 10, -4 }, { -11661, 10, -4 }, { -18552, 10, -4 }, { -6127, 10, -4 }, { -21004, 10, -4 }, { -27894, 10, -4 }, { 16437, 10, -4 }, { 4154, 10, -4 }, { 1384, 10, -4 }, { 18099, 10, -4 }, { 17295, 10, -4 }, { 25864, 10, -4 }, { -407, 10, -4 }, { 30414, 10, -4 }, { 17239, 10, -4 }, { -26273, 10, -4 }, { -35339, 10, -4 }, { -30845, 10, -4 }, { -8674, 10, -4 }, { -186, 10, -3 }, { -18606, 10, -4 }, { -9094, 10, -4 }, { 14006, 10, -4 }, { 3196, 10, -3 }, { 19704, 10, -4 }, { 27478, 10, -4 }, { -15196, 10, -4 }, { -164, 10, -2 }, { -11883, 10, -4 }, { -24344, 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 "041B15F100000001" }, { 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 { 1248884, 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 { 50828, 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 { "10029044 110 18271808966014600665", "11297750 10 17756147791669507790", "11475781 23 17418097637429524502", "11478447 183 17632569441586924925", "11828042 75 14637929551806703168", "12013929 27 11670966812991035472", "12778500 126 18040713689165358712", "12838862 33 18335129874801180429", "13553643 46 17821725014766049037", "13627175 4 10953741140275360297", "13673619 4 8142085351497417623", "13782708 43 8358259190125248307", "14040221 304 16630520739297159636", "14117953 113 18342749507450819724", "14118638 360 17203049583113288019", "14347424 109 17821446885494130972", "150020 25 15626218039989911883", "15183329 4 18411428323035440137", "15684393 108 11815896751571531857", "15840311 113 18114181908528321998", "1818759 1 9583515443510527625", "195137 95 18040429959119983541", "20554085 129 17846491535265993314", "21585481 104 13973424404073933163", "21585481 151 13334743427036985201", "21591340 7 18187078473710692739", "21647283 7 18114471165885260760", "21792934 111 17312817165291300885", "24771293 8 18201441346643471369", "2748736 6 18342462538577706985", "3103668 31 15553015931667600607", "3504750 166 13407090232147333139", "3918712 181 18272654592781357088", "393628 179 17988917885970575785", "397638 26 15646775591957177337", "44880568 143 15410629042515475937", "45377200 153 13254496705583483981", "5104073 3 17677618729887923682", "54039377 194 10881397621663845378", "5470011 282 13398632740602119713", "5776283 40 17275092947872154635", "5937810 71 16486982752735550521", "6289498 60 18114750322434978837" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65808, 10, -2 }, { 3358, 10, -2 }, { 298, 10, -2 }, { 205, 10, -2 }, { 4186, 10, -2 }, { 5, 10, -2 }, { 9, 10, -2 }, { 2406, 10, -2 }, { -467, 10, -2 }, { -104, 10, -2 }, { 93, 10, -2 }, { -296, 10, -2 }, { 82, 10, -2 }, { -275, 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 { 1402302, 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 { 3642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 63, 5, 103, 14, 21, 59, 97, 70, 69, 61, 105, 67, 74, 80, 15, 68, 12, 53, 41, 39, 94, 89, 62, 73, 44, 3, 93, 57, 98, 65, 19, 85, 83, 99, 82, 22, 84, 40, 32, 106, 88, 86, 52, 43, 42, 104, 38, 75, 48, 110, 81, 71, 47, 72, 26, 9, 13, 33, 64, 36, 7, 77, 60, 101, 27, 51, 17, 45, 102, 100, 49, 50, 30, 54, 34, 25, 79, 96, 55, 109, 29, 108, 23, 78, 4, 46, 56, 11, 6, 95, 87, 91, 37, 76, 31, 2, 66, 10, 28, 107, 92, 35, 8, 18, 58, 20, 90, 24 } } } } }, 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 { "38", "1 -0.57", "10 0.37", "15 0.3", "16 0.72", "17 0.69", "18 0.41", "19 0.31", "2 -0.36", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.37", "28 0.37", "29 -0.15", "3 -0.87", "30 -0.15", "31 0.14", "32 -0.15", "33 0.08", "34 0.28", "4 -0.73", "47 0.4", "48 0.37", "49 0.37", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "60 0.15", "61 0.15", "65 0.15", "7 -0.55", "8 -0.84" } }, { 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 { 102, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 7 donor", "4 3 5 6 16 cation", "6 19 20 22 23 25 26 rings", "6 21 24 29 30 32 33 rings", "6 5 6 16 18 19 20 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 12 } } }