PC-Compounds ::= { { id { id cid 10234 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 7, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 19, 7, 7, 8, 8, 19, 16, 17, 10, 11, 12, 24, 13, 14, 15, 25, 26, 27, 28, 29, 16, 17, 30, 31, 32, 33, 18, 18, 34, 20, 21, 35, 22, 23, 36, 37, 38, 39, 40, 41 }, order { single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 24, 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 }, conformers { { x { { -12167, 10, -4 }, { 2147, 10, -4 }, { -14576, 10, -4 }, { 48284, 10, -4 }, { 45147, 10, -4 }, { -17792, 10, -4 }, { -2646, 10, -4 }, { 40925, 10, -4 }, { 4126, 10, -4 }, { 9197, 10, -4 }, { 11561, 10, -4 }, { 4619, 10, -4 }, { 1131, 10, -4 }, { 22483, 10, -4 }, { 11065, 10, -4 }, { 5738, 10, -4 }, { 27397, 10, -4 }, { 19025, 10, -4 }, { -20712, 10, -4 }, { -34326, 10, -4 }, { -4575, 10, -3 }, { -59644, 10, -4 }, { -45234, 10, -4 }, { -6407, 10, -4 }, { 6968, 10, -4 }, { 22043, 10, -4 }, { -752, 10, -4 }, { -103, 10, -4 }, { 14886, 10, -4 }, { 28915, 10, -4 }, { 15636, 10, -4 }, { 731, 10, -4 }, { 16537, 10, -4 }, { 22887, 10, -4 }, { -34815, 10, -4 }, { -59521, 10, -4 }, { -64365, 10, -4 }, { -65799, 10, -4 }, { -45243, 10, -4 }, { -54022, 10, -4 }, { -36595, 10, -4 } }, y { { 2754, 10, -4 }, { -35259, 10, -4 }, { -21275, 10, -4 }, { 1777, 10, -4 }, { -19549, 10, -4 }, { -932, 10, -4 }, { -23682, 10, -4 }, { -775, 10, -3 }, { 24582, 10, -4 }, { 10554, 10, -4 }, { 34534, 10, -4 }, { 30057, 10, -4 }, { 61, 10, -4 }, { 7944, 10, -4 }, { 30373, 10, -4 }, { -12917, 10, -4 }, { -5096, 10, -4 }, { -15526, 10, -4 }, { 1927, 10, -4 }, { 4999, 10, -4 }, { -201, 10, -4 }, { 275, 10, -3 }, { -10123, 10, -4 }, { 25013, 10, -4 }, { 44453, 10, -4 }, { 35642, 10, -4 }, { 23424, 10, -4 }, { 39928, 10, -4 }, { 31092, 10, -4 }, { 16155, 10, -4 }, { 3812, 10, -3 }, { 29009, 10, -4 }, { 21063, 10, -4 }, { -25682, 10, -4 }, { 11855, 10, -4 }, { 10154, 10, -4 }, { -6337, 10, -4 }, { 6747, 10, -4 }, { -4922, 10, -4 }, { -16673, 10, -4 }, { -16812, 10, -4 } }, z { { 7212, 10, -4 }, { 8993, 10, -4 }, { 11574, 10, -4 }, { -97, 10, -2 }, { -5543, 10, -4 }, { -15179, 10, -4 }, { 8572, 10, -4 }, { -6164, 10, -4 }, { -728, 10, -4 }, { -13, 10, -4 }, { 8586, 10, -4 }, { -15143, 10, -4 }, { 3868, 10, -4 }, { -3364, 10, -4 }, { 23238, 10, -4 }, { 4556, 10, -4 }, { -2753, 10, -4 }, { 1207, 10, -4 }, { -3682, 10, -4 }, { 1349, 10, -4 }, { -349, 10, -3 }, { 143, 10, -3 }, { -14824, 10, -4 }, { 2278, 10, -4 }, { 7629, 10, -4 }, { 556, 10, -3 }, { -22015, 10, -4 }, { -15667, 10, -4 }, { -18818, 10, -4 }, { -6426, 10, -4 }, { 29478, 10, -4 }, { 26578, 10, -4 }, { 24997, 10, -4 }, { 1672, 10, -4 }, { 9775, 10, -4 }, { 9496, 10, -4 }, { 5297, 10, -4 }, { -6692, 10, -4 }, { -24455, 10, -4 }, { -1458, 10, -3 }, { -14266, 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 "000027FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759866, 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 { 55986, 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 { "10366900 7 18040431084517205955", "10693767 8 18270669875430106023", "11680986 33 18194403522489013832", "12035758 1 18262793085723300840", "12236239 1 18131635556592330617", "12553582 1 18337939096549848431", "12788726 201 18268718216857634992", "13134695 92 18202001057505963261", "13140716 1 18263353866950112163", "13149001 5 18264497345831198798", "13590594 115 18272098154119786585", "14347332 77 18053672369912477070", "14787075 74 18410014321011561358", "14790565 3 18262248724193631677", "16945 1 18187082819890074432", "17876694 64 16415492548719033568", "18186145 218 18262506100751656005", "20510252 161 18267868277300414288", "20600515 1 18265075598937848708", "20642791 239 17898036713633046076", "20775438 99 17695036170598016583", "20832881 197 18342177739285961185", "21029758 11 18341899588672044336", "21634736 98 18197765795019642383", "221490 88 18266181827915619763", "22149856 69 18118978121375364163", "22182313 1 17972878343847098851", "22393880 68 18263624287029390111", "23402539 116 18339642231196999950", "23558518 356 17611741597503359291", "23559900 14 18266738163318673009", "25 1 18187643583494554747", "2748010 2 17974571595594868050", "283562 15 18193562164571479288", "3060560 45 18334566958627294231", "3178227 256 18262534649425744179", "3250762 1 17905050600836801906", "350125 39 17901965349644638275", "474 4 18124580145080566129", "5895379 119 15984005677867899553", "633830 44 18341322405761233709", "7364860 26 18130217280628651705", "7471813 234 17774997999256525745", "81228 2 18125744308982573248", "84936 182 17915454124267486713", "9981440 41 17123083475934044841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42815, 10, -2 }, { 837, 10, -2 }, { 361, 10, -2 }, { 139, 10, -2 }, { 822, 10, -2 }, { 135, 10, -2 }, { -18, 10, -2 }, { -259, 10, -2 }, { 284, 10, -2 }, { -261, 10, -2 }, { -138, 10, -2 }, { -7, 10, -2 }, { 67, 10, -2 }, { 45, 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 { 889481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2432, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 6, 16, 17, 14, 22, 19, 10, 8, 24, 23, 20, 11, 9, 18, 12, 21, 13, 5, 3, 4, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.23", "10 -0.14", "13 0.08", "14 -0.15", "16 0.13", "17 0.13", "18 -0.15", "19 0.71", "2 -0.52", "20 -0.14", "21 -0.28", "22 0.14", "23 0.14", "3 -0.52", "30 0.15", "34 0.15", "35 0.15", "4 -0.52", "5 -0.52", "6 -0.57", "7 0.91", "8 0.91", "9 0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "11", "1 12 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "3 21 22 23 hydrophobe", "6 10 13 14 16 17 18 rings" } } }, count { heavy-atom 23, 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 1 } } }