PC-Compound ::= { id { id cid 51152111 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 18, 6, 11, 29, 12, 18, 34, 9, 26, 7, 9, 28, 14, 15, 10, 11, 13, 17, 12, 16, 19, 18, 30, 20, 31, 21, 32, 22, 33, 25, 35, 23, 36, 24, 37, 24, 38, 23, 39, 40, 41, 27, 42, 27, 43, 44 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 9, below 28, 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 }, conformers { { x { { 5494, 10, -4 }, { 31561, 10, -4 }, { -5088, 10, -4 }, { 41784, 10, -4 }, { -29916, 10, -4 }, { -18658, 10, -4 }, { -22283, 10, -4 }, { 1848, 10, -3 }, { -28555, 10, -4 }, { 29904, 10, -4 }, { 5777, 10, -4 }, { 41419, 10, -4 }, { 19121, 10, -4 }, { -31637, 10, -4 }, { -16258, 10, -4 }, { 29912, 10, -4 }, { -35558, 10, -4 }, { 31285, 10, -4 }, { 52635, 10, -4 }, { -34967, 10, -4 }, { -19588, 10, -4 }, { 41115, 10, -4 }, { 52452, 10, -4 }, { -28943, 10, -4 }, { -44538, 10, -4 }, { -38735, 10, -4 }, { -46214, 10, -4 }, { -18983, 10, -4 }, { -3567, 10, -4 }, { 10948, 10, -4 }, { -3641, 10, -3 }, { -9037, 10, -4 }, { 21223, 10, -4 }, { 50258, 10, -4 }, { -34206, 10, -4 }, { 61518, 10, -4 }, { -42254, 10, -4 }, { -1492, 10, -3 }, { 40958, 10, -4 }, { 61126, 10, -4 }, { -31541, 10, -4 }, { -50218, 10, -4 }, { -39675, 10, -4 }, { -53157, 10, -4 } }, y { { 5138, 10, -4 }, { -37625, 10, -4 }, { -3853, 10, -4 }, { -17084, 10, -4 }, { -1201, 10, -3 }, { -175, 10, -4 }, { 13808, 10, -4 }, { -5673, 10, -4 }, { -1064, 10, -3 }, { 2917, 10, -4 }, { -856, 10, -4 }, { -3147, 10, -4 }, { -18945, 10, -4 }, { 21328, 10, -4 }, { 19133, 10, -4 }, { 16829, 10, -4 }, { -18128, 10, -4 }, { -25436, 10, -4 }, { 4429, 10, -4 }, { 34177, 10, -4 }, { 3198, 10, -3 }, { 24425, 10, -4 }, { 1824, 10, -3 }, { 39502, 10, -4 }, { -27639, 10, -4 }, { -21353, 10, -4 }, { -29345, 10, -4 }, { 93, 10, -4 }, { -8483, 10, -4 }, { -25629, 10, -4 }, { 17293, 10, -4 }, { 13478, 10, -4 }, { 22008, 10, -4 }, { -21175, 10, -4 }, { -16757, 10, -4 }, { -326, 10, -4 }, { 40032, 10, -4 }, { 36119, 10, -4 }, { 35206, 10, -4 }, { 24181, 10, -4 }, { 49502, 10, -4 }, { -33712, 10, -4 }, { -22288, 10, -4 }, { -36697, 10, -4 } }, z { { 21797, 10, -4 }, { -3523, 10, -4 }, { 3066, 10, -4 }, { -5082, 10, -4 }, { -11752, 10, -4 }, { 6424, 10, -4 }, { 1757, 10, -4 }, { 5481, 10, -4 }, { 1628, 10, -4 }, { 2, 10, -1 }, { 11074, 10, -4 }, { -3269, 10, -4 }, { 3634, 10, -4 }, { 8864, 10, -4 }, { -9639, 10, -4 }, { 3654, 10, -4 }, { 10947, 10, -4 }, { -1945, 10, -4 }, { -6791, 10, -4 }, { 4571, 10, -4 }, { -13931, 10, -4 }, { 138, 10, -4 }, { -5074, 10, -4 }, { -6826, 10, -4 }, { 623, 10, -3 }, { -15963, 10, -4 }, { -7468, 10, -4 }, { 17408, 10, -4 }, { -5858, 10, -4 }, { 6184, 10, -4 }, { 17754, 10, -4 }, { -1546, 10, -3 }, { 7634, 10, -4 }, { -8916, 10, -4 }, { 21621, 10, -4 }, { -10866, 10, -4 }, { 10101, 10, -4 }, { -22822, 10, -4 }, { 1469, 10, -4 }, { -7793, 10, -4 }, { -10173, 10, -4 }, { 13213, 10, -4 }, { -26732, 10, -4 }, { -11371, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030C84EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 777414, 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 { 45698, 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 { "10670039 82 18188503479408824468", "11045515 52 18189328151630835173", "11101153 10 18190749828576896212", "11405975 8 18264769861748729850", "11552529 35 18273216387240512169", "12403260 363 18260822731306734416", "12788726 201 18262784221443278665", "1361 2 17834394905552061152", "13690498 29 18269293295424758558", "13911987 19 17756153636522943661", "140371 6 17970077840106392897", "14840074 17 18057893635142175983", "14955137 171 17832713739878634163", "15276724 80 18410576163575602661", "15849732 13 18339652230809137155", "17492 89 18411984633143813314", "1813 80 18126864908910218471", "20286276 3 18338805502748399142", "20775438 99 17763411337212164237", "21120745 212 18339932614374167353", "21709351 56 18411139096296550286", "22393880 68 18342185427857507510", "22907989 373 18270101453946026237", "23227448 37 18337111146665988045", "23558518 356 18114188518392852210", "23559900 14 18055629517668364074", "249057 3 18050288059762195166", "283562 15 18334572486260597939", "340366 18 18050568435105906950", "3729539 64 16970842390402669687", "3737641 26 18271253810345431779", "44062 13 18268434525219376950", "463206 1 17904200678449141319", "497634 4 17774455969771889489", "5309563 4 18121782995988964787", "57527585 103 16878810303534847697", "6287921 2 18187661192892227796", "6371009 1 18191297389952587676", "6913067 236 18196637713068479210", "7399639 24 18198612427409847320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52897, 10, -2 }, { 1128, 10, -2 }, { 485, 10, -2 }, { 126, 10, -2 }, { 693, 10, -2 }, { 151, 10, -2 }, { 6, 10, -2 }, { -246, 10, -2 }, { -215, 10, -2 }, { -432, 10, -2 }, { -111, 10, -2 }, { -89, 10, -2 }, { 5, 10, -2 }, { -9, 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 { 1168997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 28, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 47, 23, 102, 79, 12, 74, 69, 56, 93, 83, 90, 110, 40, 67, 108, 59, 32, 75, 43, 28, 104, 22, 54, 60, 25, 100, 97, 87, 31, 61, 94, 39, 101, 78, 57, 55, 103, 81, 21, 33, 86, 58, 44, 99, 92, 35, 63, 91, 30, 46, 6, 50, 95, 14, 18, 17, 64, 29, 9, 98, 13, 71, 10, 41, 34, 37, 4, 53, 66, 24, 26, 105, 82, 85, 89, 80, 107, 7, 68, 27, 62, 3, 88, 16, 19, 106, 72, 77, 36, 109, 65, 49, 15, 48, 20, 52, 42, 84, 45, 70, 73, 51, 38, 8, 5, 76, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.57", "10 0.03", "11 0.62", "12 0.12", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "29 0.37", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 0.59", "7 -0.14", "8 -0.01", "9 0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 10 12 16 19 22 23 rings", "6 4 8 10 12 13 18 rings", "6 5 9 17 25 26 27 rings", "6 7 14 15 20 21 24 rings" } } }, count { heavy-atom 27, 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 4 } }