PC-Compounds ::= { { id { id cid 25021762 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 17, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 10, below 35, parity counterclockwise, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -12427, 10, -4 }, { 15363, 10, -4 }, { -34735, 10, -4 }, { -52391, 10, -4 }, { 55017, 10, -4 }, { -63606, 10, -4 }, { -1019, 10, -3 }, { -43, 10, -4 }, { 12641, 10, -4 }, { 19514, 10, -4 }, { -184, 10, -2 }, { -3104, 10, -4 }, { 32571, 10, -4 }, { 93, 10, -2 }, { -8445, 10, -4 }, { -18934, 10, -4 }, { 22425, 10, -4 }, { -19358, 10, -4 }, { 39351, 10, -4 }, { 37194, 10, -4 }, { 29322, 10, -4 }, { 42734, 10, -4 }, { -32194, 10, -4 }, { 41283, 10, -4 }, { 46243, 10, -4 }, { 4795, 10, -3 }, { -42643, 10, -4 }, { -62443, 10, -4 }, { -71995, 10, -4 }, { 3341, 10, -4 }, { 972, 10, -3 }, { 22865, 10, -4 }, { -10185, 10, -4 }, { -2, 10, -4 }, { 6293, 10, -4 }, { -2583, 10, -4 }, { -13488, 10, -4 }, { -16638, 10, -4 }, { -28512, 10, -4 }, { 20535, 10, -4 }, { 20432, 10, -4 }, { -25379, 10, -4 }, { -13336, 10, -4 }, { -26188, 10, -4 }, { 43187, 10, -4 }, { 40415, 10, -4 }, { 25657, 10, -4 }, { 21284, 10, -4 }, { 52588, 10, -4 }, { 44266, 10, -4 }, { 3945, 10, -3 }, { -1303, 10, -3 }, { 37836, 10, -4 }, { 48758, 10, -4 }, { 8854, 10, -4 }, { 50741, 10, -4 }, { -47414, 10, -4 }, { -37892, 10, -4 }, { -76497, 10, -4 }, { -79953, 10, -4 }, { -66741, 10, -4 } }, y { { 8133, 10, -4 }, { -11753, 10, -4 }, { -9163, 10, -4 }, { 9585, 10, -4 }, { 32468, 10, -4 }, { 18956, 10, -4 }, { -16679, 10, -4 }, { -17192, 10, -4 }, { -8381, 10, -4 }, { -1021, 10, -3 }, { -3852, 10, -4 }, { -1715, 10, -3 }, { -111, 10, -3 }, { -837, 10, -3 }, { -12868, 10, -4 }, { -3047, 10, -4 }, { -11356, 10, -4 }, { -29242, 10, -4 }, { 604, 10, -4 }, { -10665, 10, -4 }, { 13022, 10, -4 }, { -8129, 10, -4 }, { -3482, 10, -4 }, { 22489, 10, -4 }, { 1151, 10, -3 }, { 22975, 10, -4 }, { 4227, 10, -4 }, { 16818, 10, -4 }, { 21861, 10, -4 }, { -27543, 10, -4 }, { 2174, 10, -4 }, { -20689, 10, -4 }, { -14797, 10, -4 }, { -27508, 10, -4 }, { 209, 10, -3 }, { -8431, 10, -4 }, { -21625, 10, -4 }, { 7058, 10, -4 }, { -6017, 10, -4 }, { -21254, 10, -4 }, { -4152, 10, -4 }, { -30536, 10, -4 }, { -3836, 10, -3 }, { -28975, 10, -4 }, { -9542, 10, -4 }, { -2009, 10, -3 }, { 12458, 10, -4 }, { 17519, 10, -4 }, { -3334, 10, -4 }, { -18597, 10, -4 }, { -7986, 10, -4 }, { 8208, 10, -4 }, { 32586, 10, -4 }, { 19533, 10, -4 }, { -10004, 10, -4 }, { 12376, 10, -4 }, { -2607, 10, -4 }, { 12582, 10, -4 }, { 13425, 10, -4 }, { 27582, 10, -4 }, { 28425, 10, -4 } }, z { { -2545, 10, -4 }, { -28653, 10, -4 }, { -1435, 10, -3 }, { -4651, 10, -4 }, { 5307, 10, -4 }, { 13242, 10, -4 }, { -979, 10, -4 }, { 10711, 10, -4 }, { 9063, 10, -4 }, { -4738, 10, -4 }, { 2204, 10, -4 }, { -14607, 10, -4 }, { -6146, 10, -4 }, { -16176, 10, -4 }, { 22841, 10, -4 }, { 17545, 10, -4 }, { 2078, 10, -3 }, { -221, 10, -4 }, { 7456, 10, -4 }, { 17079, 10, -4 }, { -11662, 10, -4 }, { -155, 10, -2 }, { -3739, 10, -4 }, { -1155, 10, -3 }, { 11169, 10, -4 }, { 1963, 10, -4 }, { 4045, 10, -4 }, { 1251, 10, -4 }, { -9138, 10, -4 }, { 12157, 10, -4 }, { 99, 10, -2 }, { -5214, 10, -4 }, { -22658, 10, -4 }, { -16649, 10, -4 }, { -16897, 10, -4 }, { 3094, 10, -3 }, { 27116, 10, -4 }, { 21136, 10, -4 }, { 2192, 10, -3 }, { 25117, 10, -4 }, { 28827, 10, -4 }, { -9269, 10, -4 }, { 739, 10, -4 }, { 8333, 10, -4 }, { 26194, 10, -4 }, { 12487, 10, -4 }, { -21976, 10, -4 }, { -5672, 10, -4 }, { -15214, 10, -4 }, { -12628, 10, -4 }, { -25931, 10, -4 }, { -12248, 10, -4 }, { -14048, 10, -4 }, { -18983, 10, -4 }, { -35662, 10, -4 }, { 21001, 10, -4 }, { 11146, 10, -4 }, { 9285, 10, -4 }, { -14429, 10, -4 }, { -4283, 10, -4 }, { -16118, 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 "017DCD4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962872, 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 { 56008, 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 { "10319926 262 14129329642892282685", "10498660 4 17417816205238728872", "10692045 39 17749383720208510986", "10693767 8 13830129460067153732", "117089 54 8285388056394583032", "11961588 58 18059570338417798563", "12422481 6 15430323503856705059", "12553582 1 15502370167060940310", "12633257 1 14779555612000290619", "12788726 201 17918277523850626185", "13140716 1 15936964267042813410", "13224815 77 17915755352040903594", "13533116 47 17604145909138237570", "13782708 43 11743250919920863661", "14178342 30 16443911725042526450", "14251764 30 8358260341171312753", "15082195 135 17346592014976202745", "15163728 17 18272377476969085103", "15183329 4 13542463138603509121", "15238133 3 17821733857776007060", "15840311 113 17968371248501217877", "17134984 74 13542167407966205149", "17492 54 15913329121546088996", "1813 80 11312052136849839187", "18222031 100 11743836962936800891", "19438510 23 18337951302615120400", "1979834 28 16515687706216137195", "20645477 70 13542454354746561587", "20715895 44 18341894069459772689", "20775438 99 12462981339309286828", "21033648 29 17968106360181782544", "21344244 181 12895064163328724173", "21475661 188 18261957478604003260", "21637258 2 9511461113093720409", "21641784 216 16630250217014516897", "21792934 111 15864638238208645389", "22122407 14 18115593634883932425", "22393880 68 15338822188847382479", "23522609 53 8717412662458986703", "23559900 14 18272377425714918710", "23569914 152 13107903020297932761", "27425 322 18410285930628156879", "2838139 119 18336538331494434717", "3472631 163 18411416228449342805", "34797466 226 18201443528781977413", "3680242 22 18040713658188445200", "4340502 62 17240204309602491857", "465052 167 10665234726464562977", "474113 269 12035721059963678881", "5104073 3 17531240694724942458", "57724786 102 17749675194307131412", "58260988 393 18048315836254608130", "633830 44 18411415111552507510", "7970288 3 9511468822386748929", "960060 61 14979950346658284037", "9896288 288 14568497873990588910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 1352, 10, -2 }, { 276, 10, -2 }, { 205, 10, -2 }, { 1816, 10, -2 }, { 112, 10, -2 }, { 31, 10, -2 }, { 1475, 10, -2 }, { -141, 10, -2 }, { -44, 10, -2 }, { -22, 10, -2 }, { -103, 10, -2 }, { -75, 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 { 1201227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3079, 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, 8, 6, 23, 10, 43, 30, 15, 37, 9, 32, 22, 5, 13, 35, 3, 40, 25, 24, 16, 33, 4, 38, 26, 21, 27, 17, 34, 14, 41, 2, 36, 20, 42, 31, 12, 29, 39, 44, 7, 18, 11, 28, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 0.15", "6 -0.57" } }, { 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 { 58, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }