PC-Compounds ::= { { id { id cid 1212809 }, 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 }, element { s, s, 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, 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, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 18, 20, 9, 14, 19, 21, 19, 23, 18, 20, 42, 20, 23, 45, 10, 11, 30, 12, 31, 32, 16, 17, 33, 13, 15, 14, 34, 35, 18, 19, 36, 37, 38, 39, 40, 41, 22, 43, 44, 46, 47, 48, 24, 25, 26, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 30, parity clockwise, 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 }, conformers { { x { { 14469, 10, -4 }, { -12952, 10, -4 }, { 53557, 10, -4 }, { 277, 10, -4 }, { 18943, 10, -4 }, { -29026, 10, -4 }, { -6753, 10, -4 }, { -29561, 10, -4 }, { 53991, 10, -4 }, { 42164, 10, -4 }, { 67296, 10, -4 }, { 29516, 10, -4 }, { 29938, 10, -4 }, { 42506, 10, -4 }, { 16127, 10, -4 }, { 78977, 10, -4 }, { 68292, 10, -4 }, { 6935, 10, -4 }, { 1225, 10, -3 }, { -16023, 10, -4 }, { -4176, 10, -4 }, { -17393, 10, -4 }, { -35237, 10, -4 }, { -50077, 10, -4 }, { -56874, 10, -4 }, { -57225, 10, -4 }, { -70815, 10, -4 }, { -71166, 10, -4 }, { -77961, 10, -4 }, { 53314, 10, -4 }, { 4367, 10, -3 }, { 41325, 10, -4 }, { 68163, 10, -4 }, { 44349, 10, -4 }, { 42185, 10, -4 }, { 88547, 10, -4 }, { 78892, 10, -4 }, { 78665, 10, -4 }, { 78307, 10, -4 }, { 6125, 10, -3 }, { 66394, 10, -4 }, { -10692, 10, -4 }, { -5433, 10, -4 }, { 3275, 10, -4 }, { -35898, 10, -4 }, { -21053, 10, -4 }, { -16346, 10, -4 }, { -24924, 10, -4 }, { -51482, 10, -4 }, { -52361, 10, -4 }, { -76108, 10, -4 }, { -76735, 10, -4 }, { -88815, 10, -4 } }, y { { 22508, 10, -4 }, { 29193, 10, -4 }, { 15098, 10, -4 }, { -19298, 10, -4 }, { -26257, 10, -4 }, { -7071, 10, -4 }, { 6998, 10, -4 }, { 12409, 10, -4 }, { 2598, 10, -4 }, { -6257, 10, -4 }, { -4117, 10, -4 }, { 1683, 10, -4 }, { 15468, 10, -4 }, { 23475, 10, -4 }, { -3167, 10, -4 }, { 4866, 10, -4 }, { -17661, 10, -4 }, { 7111, 10, -4 }, { -17042, 10, -4 }, { 15763, 10, -4 }, { -32885, 10, -4 }, { -33309, 10, -4 }, { 1695, 10, -4 }, { 1526, 10, -4 }, { -10566, 10, -4 }, { 1346, 10, -3 }, { -10727, 10, -4 }, { 133, 10, -2 }, { 1205, 10, -4 }, { 4749, 10, -4 }, { -9832, 10, -4 }, { -14924, 10, -4 }, { -5725, 10, -4 }, { 27256, 10, -4 }, { 31944, 10, -4 }, { -34, 10, -4 }, { 14322, 10, -4 }, { 7171, 10, -4 }, { -21924, 10, -4 }, { -24928, 10, -4 }, { -16747, 10, -4 }, { -1964, 10, -4 }, { -36908, 10, -4 }, { -38833, 10, -4 }, { 18701, 10, -4 }, { -43577, 10, -4 }, { -2906, 10, -3 }, { -27315, 10, -4 }, { -1997, 10, -3 }, { 23138, 10, -4 }, { -20142, 10, -4 }, { 22595, 10, -4 }, { 1083, 10, -4 } }, z { { 488, 10, -4 }, { -15666, 10, -4 }, { -3034, 10, -4 }, { -7104, 10, -4 }, { 4241, 10, -4 }, { 9036, 10, -4 }, { -8, 10, -3 }, { -3981, 10, -4 }, { 4121, 10, -4 }, { -288, 10, -4 }, { 1039, 10, -4 }, { 17, 10, -4 }, { 337, 10, -4 }, { 897, 10, -4 }, { -21, 10, -3 }, { 5116, 10, -4 }, { 8063, 10, -4 }, { 17, 10, -4 }, { -661, 10, -4 }, { -605, 10, -3 }, { -7917, 10, -4 }, { -15285, 10, -4 }, { 3103, 10, -4 }, { 3546, 10, -4 }, { 5017, 10, -4 }, { 2498, 10, -4 }, { 5436, 10, -4 }, { 2919, 10, -4 }, { 4388, 10, -4 }, { 14882, 10, -4 }, { -10551, 10, -4 }, { 633, 10, -3 }, { -9788, 10, -4 }, { 11011, 10, -4 }, { -6024, 10, -4 }, { 3015, 10, -4 }, { -401, 10, -4 }, { 15821, 10, -4 }, { 6801, 10, -4 }, { 3904, 10, -4 }, { 18812, 10, -4 }, { 2661, 10, -4 }, { 2194, 10, -4 }, { -13311, 10, -4 }, { -8817, 10, -4 }, { -16157, 10, -4 }, { -25323, 10, -4 }, { -10077, 10, -4 }, { 58, 10, -2 }, { 1721, 10, -4 }, { 6572, 10, -4 }, { 219, 10, -3 }, { 4732, 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 "0012818900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 868565, 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 { 50845, 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 { "10050765 1 18046905974558220248", "10165383 225 18272652346080210393", "10299344 5 18333453144468512457", "10835480 77 18337387116454876997", "10906281 52 17969244324984510693", "1100329 8 18341891948114979352", "11135926 11 18411410697043435319", "11524674 6 17846779624423339519", "11578080 2 17344048926876255904", "11719270 70 18342175548847644706", "11963148 33 18186795885494031963", "12107698 1 17676205762350419196", "12166972 35 16877947139583594020", "12838862 33 18341315739360222809", "13402501 40 18334296465987415369", "14117953 113 18410013221922167509", "14866123 147 18341607174224311518", "15297060 5 17561084726670967887", "15849732 13 18409168818208155414", "15927050 60 17691130756545677941", "16728300 4 17752745954237563890", "18681886 176 18413103987382944673", "19611394 137 17897460595520755795", "21197605 99 18338805640841636387", "21267235 1 18409168784407826324", "21583282 1 17460331055778845900", "21781051 124 18262535757263834750", "22224240 67 18273212002031098851", "23522609 53 18044969854857635548", "23559900 14 18337106891166164457", "3178227 256 18410577283908095256", "335352 9 18412265060321713478", "350125 39 18410009927608430252", "4073 2 17895482543224952859", "4093350 32 16701745947414499526", "4340502 62 18202567284798428285", "563151 248 17417806253451468590", "57527306 92 16272207475138106601", "59521120 56 17417522640341388271", "59755656 215 18260832566185652290", "59755656 520 18271801354482979167", "6081469 158 17022896844162865127", "6669772 16 17917436388923712086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57107, 10, -2 }, { 205, 10, -1 }, { 323, 10, -2 }, { 95, 10, -2 }, { 563, 10, -2 }, { 146, 10, -2 }, { -27, 10, -2 }, { -66, 10, -2 }, { 676, 10, -2 }, { -2, 10, -1 }, { -135, 10, -2 }, { 37, 10, -2 }, { 13, 10, -2 }, { -23, 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 { 1184368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 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, 26, 21, 36, 17, 38, 11, 6, 7, 42, 9, 34, 30, 32, 12, 47, 43, 49, 48, 46, 5, 3, 40, 27, 16, 35, 45, 28, 19, 18, 20, 10, 8, 31, 22, 41, 39, 23, 29, 33, 13, 4, 15, 25, 44, 37, 14, 2, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.18", "12 -0.18", "13 -0.14", "14 0.46", "15 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.28", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "4 -0.43", "42 0.37", "45 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 98, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 11 16 17 hydrophobe", "5 1 12 13 15 18 rings", "6 24 25 26 27 28 29 rings", "6 3 9 10 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }