PC-Compounds ::= { { id { id cid 24344410 }, 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 { o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 26, 26, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 11, 18, 27, 23, 55, 19, 27, 8, 9, 12, 15, 19, 44, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 14, 16, 40, 17, 41, 16, 17, 42, 43, 19, 26, 45, 21, 23, 28, 24, 29, 23, 25, 27, 25, 46, 47, 48, 49, 50, 30, 51, 31, 52, 31, 53, 54 }, order { single, single, single, single, single, single, double, double, 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, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 2, top 19, bottom 26, below 45, 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 }, conformers { { x { { -95588, 10, -4 }, { 18753, 10, -4 }, { 56611, 10, -4 }, { -448, 10, -3 }, { 30484, 10, -4 }, { -69838, 10, -4 }, { -16981, 10, -4 }, { -73385, 10, -4 }, { -7803, 10, -3 }, { -88415, 10, -4 }, { -9281, 10, -3 }, { -56644, 10, -4 }, { -46087, 10, -4 }, { -54044, 10, -4 }, { -30332, 10, -4 }, { -32931, 10, -4 }, { -40888, 10, -4 }, { 7086, 10, -4 }, { -5353, 10, -4 }, { 64943, 10, -4 }, { 62213, 10, -4 }, { 41073, 10, -4 }, { 54259, 10, -4 }, { 4888, 10, -3 }, { 38388, 10, -4 }, { 7159, 10, -4 }, { 29927, 10, -4 }, { 78277, 10, -4 }, { 72898, 10, -4 }, { 88769, 10, -4 }, { 86084, 10, -4 }, { -6819, 10, -3 }, { -70561, 10, -4 }, { -76134, 10, -4 }, { -75527, 10, -4 }, { -91443, 10, -4 }, { -91265, 10, -4 }, { -9891, 10, -3 }, { -95864, 10, -4 }, { -47751, 10, -4 }, { -62139, 10, -4 }, { -25301, 10, -4 }, { -39001, 10, -4 }, { -16012, 10, -4 }, { 6875, 10, -4 }, { 46553, 10, -4 }, { 28239, 10, -4 }, { -1124, 10, -4 }, { 16512, 10, -4 }, { 6486, 10, -4 }, { 80733, 10, -4 }, { 71035, 10, -4 }, { 99038, 10, -4 }, { 94256, 10, -4 }, { 48347, 10, -4 } }, y { { -15222, 10, -4 }, { 7021, 10, -4 }, { 20624, 10, -4 }, { -5763, 10, -4 }, { 22963, 10, -4 }, { -4424, 10, -4 }, { 14078, 10, -4 }, { -17147, 10, -4 }, { -768, 10, -4 }, { -17637, 10, -4 }, { -2127, 10, -4 }, { 19, 10, -3 }, { -8907, 10, -4 }, { 13894, 10, -4 }, { 9403, 10, -4 }, { -4301, 10, -4 }, { 18501, 10, -4 }, { 15318, 10, -4 }, { 6476, 10, -4 }, { -1913, 10, -4 }, { -15789, 10, -4 }, { 2617, 10, -4 }, { 716, 10, -3 }, { -20184, 10, -4 }, { -11029, 10, -4 }, { 24382, 10, -4 }, { 11953, 10, -4 }, { 2482, 10, -4 }, { -24862, 10, -4 }, { -6673, 10, -4 }, { -20318, 10, -4 }, { -18383, 10, -4 }, { -2542, 10, -3 }, { 9485, 10, -4 }, { -7524, 10, -4 }, { -10287, 10, -4 }, { -27542, 10, -4 }, { -557, 10, -4 }, { 5318, 10, -4 }, { -19642, 10, -4 }, { 21142, 10, -4 }, { -11946, 10, -4 }, { 29206, 10, -4 }, { 24195, 10, -4 }, { 21371, 10, -4 }, { -30806, 10, -4 }, { -14901, 10, -4 }, { 31523, 10, -4 }, { 3005, 10, -3 }, { 18455, 10, -4 }, { 13071, 10, -4 }, { -35573, 10, -4 }, { -3144, 10, -4 }, { -27439, 10, -4 }, { 25667, 10, -4 } }, z { { 3523, 10, -4 }, { -2978, 10, -4 }, { 2443, 10, -4 }, { -2831, 10, -4 }, { 8773, 10, -4 }, { 319, 10, -4 }, { -1693, 10, -4 }, { -6065, 10, -4 }, { 11955, 10, -4 }, { -8577, 10, -4 }, { 8478, 10, -4 }, { -178, 10, -4 }, { -773, 10, -4 }, { -84, 10, -4 }, { -118, 10, -3 }, { -1275, 10, -4 }, { -585, 10, -4 }, { -2772, 10, -4 }, { -2389, 10, -4 }, { 1039, 10, -4 }, { 505, 10, -4 }, { 226, 10, -3 }, { 1916, 10, -4 }, { 865, 10, -4 }, { 1735, 10, -4 }, { -14992, 10, -4 }, { 3166, 10, -4 }, { 68, 10, -3 }, { -372, 10, -4 }, { -193, 10, -4 }, { -72, 10, -3 }, { -15641, 10, -4 }, { 563, 10, -4 }, { 15312, 10, -4 }, { 20229, 10, -4 }, { -16134, 10, -4 }, { -12262, 10, -4 }, { 1743, 10, -3 }, { 1026, 10, -4 }, { -717, 10, -4 }, { 239, 10, -4 }, { -1665, 10, -4 }, { -537, 10, -4 }, { -1296, 10, -4 }, { 6385, 10, -4 }, { 498, 10, -4 }, { 2128, 10, -4 }, { -14974, 10, -4 }, { -15578, 10, -4 }, { -24187, 10, -4 }, { 1072, 10, -4 }, { -795, 10, -4 }, { -464, 10, -4 }, { -14, 10, -2 }, { 1889, 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 "0173775A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1081665, 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 { 50773, 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 { "10299344 5 18342459239858246250", "10533779 47 16128389150521823582", "10625338 86 14189575204550299307", "11386260 185 16515691082255800092", "11409948 41 14924493136965344514", "11456790 92 17132120156413504667", "12013929 2 18411417285997858257", "12089408 11 18202284732175374729", "12166972 35 18411138060956906409", "12522641 24 18131069390036290768", "12592606 108 18411980260539408847", "13248334 5 18049723215629158301", "13553643 46 11959730456033958851", "13617811 41 16660363671709166662", "13673619 4 18335138670472670628", "13685833 64 18408323280591544592", "13740195 50 10663814214251945861", "13947934 56 18409165481578560461", "14118638 360 15792002338374193369", "14150022 121 16916795037709456513", "14251764 18 18413672413250473021", "14344974 52 9367338225043693361", "15183329 4 18259701177373948370", "15198563 99 16298945347462632596", "15247644 1 17095239207861078274", "15461852 350 13262404375724117169", "15510794 2 18335137575292478653", "155225 1 9871753490642842995", "15690457 1 18412542119576457231", "16728433 281 14708302771203327079", "1754911 235 11025798699605136571", "1818759 1 18259707804898966883", "19301679 30 17345765071084899588", "20105231 36 18202289061908968510", "2026 5 18336544911063117842", "21150785 3 13406794432937711921", "21267235 1 18407760330796482701", "21315763 28 18412262830864921560", "21895431 317 18336257955761138818", "232437 2 18411419501604968290", "23576562 1 14490772216202826983", "246663 6 18040719164483711409", "249057 3 15719399455409658535", "3004659 81 18260265223277382704", "3178227 256 17132112446878622544", "33532 11 18410854356390346386", "335507 130 18343017792081830414", "3383291 50 18041283240278280051", "3711267 37 8862664654999685407", "4073 2 18187087304078856378", "4093350 32 14189304724594765165", "439807 62 18410294718326085362", "44389302 135 18059572443696650670", "5385378 56 13686305651679765780", "54039377 194 18335422387891470335", "57303763 39 17917146229929063542", "5758199 1 11527948958677369709", "59520757 100 15864363496711689386", "6201320 215 17631740349374145993", "636775 72 9367354739056432935", "636775 8 16443355295460981059", "6691757 9 15985092012704563189", "67123 10 18411138039328250894", "9831232 110 18269278963530082230", "9953998 17 13614517472671731493", "9962374 69 18339354261923607119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59866, 10, -2 }, { 3423, 10, -2 }, { 243, 10, -2 }, { 83, 10, -2 }, { 2358, 10, -2 }, { 1, 10, -1 }, { 5, 10, -2 }, { -2174, 10, -2 }, { -32, 10, -1 }, { -173, 10, -2 }, { 33, 10, -2 }, { 8, 10, -1 }, { 15, 10, -2 }, { -24, 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 { 1302233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3251, 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, 21, 44, 69, 109, 57, 102, 103, 91, 95, 70, 32, 110, 89, 31, 68, 106, 53, 46, 6, 86, 58, 62, 39, 37, 76, 45, 90, 83, 84, 85, 28, 77, 54, 63, 65, 87, 10, 12, 72, 56, 42, 15, 82, 101, 16, 11, 50, 8, 36, 22, 104, 59, 94, 60, 66, 38, 55, 93, 52, 107, 73, 80, 96, 49, 19, 2, 98, 48, 88, 61, 40, 47, 30, 74, 64, 79, 105, 43, 5, 33, 34, 27, 100, 14, 29, 23, 20, 51, 78, 99, 75, 26, 3, 13, 17, 92, 81, 7, 67, 4, 9, 71, 97, 25, 41, 24, 35, 18, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.56", "10 0.28", "11 0.28", "12 0.1", "13 -0.15", "14 -0.15", "15 0.12", "16 -0.15", "17 -0.15", "18 0.34", "19 0.57", "2 -0.43", "22 0.09", "23 0.08", "24 -0.15", "25 -0.15", "27 0.63", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "46 0.15", "47 0.15", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.45", "6 -0.84", "7 -0.55", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 1 6 8 9 10 11 rings", "6 12 13 14 15 16 17 rings", "6 20 21 22 23 24 25 rings", "6 20 21 28 29 30 31 rings" } } }, count { heavy-atom 31, 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 8 } } }