PC-Compounds ::= { { id { id cid 51361005 }, 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 }, element { cl, cl, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 33 }, aid2 { 31, 32, 14, 18, 52, 23, 9, 14, 15, 10, 22, 23, 13, 20, 44, 11, 13, 34, 11, 12, 35, 36, 37, 14, 18, 38, 16, 17, 39, 40, 17, 19, 41, 42, 21, 43, 20, 24, 25, 45, 46, 47, 48, 49, 50, 27, 26, 51, 28, 53, 28, 54, 29, 30, 55, 32, 56, 31, 57, 33, 33, 58 }, order { single, single, double, single, single, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 12, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 18, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 21, bottom 12, below 43, 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 }, conformers { { x { { -70296, 10, -4 }, { -44325, 10, -4 }, { -2796, 10, -4 }, { -25692, 10, -4 }, { -30325, 10, -4 }, { 1368, 10, -3 }, { -16283, 10, -4 }, { 36871, 10, -4 }, { 18528, 10, -4 }, { -6055, 10, -4 }, { 7219, 10, -4 }, { -4539, 10, -4 }, { 3094, 10, -3 }, { 1988, 10, -4 }, { 19646, 10, -4 }, { 3868, 10, -3 }, { 34892, 10, -4 }, { -17777, 10, -4 }, { 49673, 10, -4 }, { 48284, 10, -4 }, { -15578, 10, -4 }, { -13906, 10, -4 }, { -27757, 10, -4 }, { 60721, 10, -4 }, { 57426, 10, -4 }, { 69926, 10, -4 }, { -37585, 10, -4 }, { 68283, 10, -4 }, { -36432, 10, -4 }, { -48059, 10, -4 }, { -57378, 10, -4 }, { -45751, 10, -4 }, { -56224, 10, -4 }, { 21218, 10, -4 }, { -9015, 10, -4 }, { 1012, 10, -3 }, { 6083, 10, -4 }, { 2343, 10, -4 }, { 16847, 10, -4 }, { 15035, 10, -4 }, { 38392, 10, -4 }, { 39613, 10, -4 }, { -23571, 10, -4 }, { 33439, 10, -4 }, { -10478, 10, -4 }, { -25207, 10, -4 }, { -9721, 10, -4 }, { -3603, 10, -4 }, { -19782, 10, -4 }, { -17253, 10, -4 }, { 62143, 10, -4 }, { -21164, 10, -4 }, { 56171, 10, -4 }, { 78455, 10, -4 }, { 75558, 10, -4 }, { -28248, 10, -4 }, { -48916, 10, -4 }, { -63493, 10, -4 } }, y { { 338, 10, -3 }, { 48193, 10, -4 }, { -28136, 10, -4 }, { -29352, 10, -4 }, { -1136, 10, -4 }, { -15484, 10, -4 }, { -3126, 10, -4 }, { 5084, 10, -4 }, { -10576, 10, -4 }, { -11063, 10, -4 }, { -3178, 10, -4 }, { -24923, 10, -4 }, { -2474, 10, -4 }, { -23236, 10, -4 }, { -10619, 10, -4 }, { -1644, 10, -4 }, { -9051, 10, -4 }, { -32522, 10, -4 }, { 69, 10, -2 }, { 11004, 10, -4 }, { -47531, 10, -4 }, { 82, 10, -4 }, { 1222, 10, -4 }, { 1156, 10, -3 }, { 19573, 10, -4 }, { 20144, 10, -4 }, { 9394, 10, -4 }, { 24078, 10, -4 }, { 23295, 10, -4 }, { 3238, 10, -4 }, { 10982, 10, -4 }, { 31039, 10, -4 }, { 24883, 10, -4 }, { -19502, 10, -4 }, { -12565, 10, -4 }, { -1827, 10, -4 }, { 7036, 10, -4 }, { -30861, 10, -4 }, { -17277, 10, -4 }, { -887, 10, -4 }, { -3876, 10, -4 }, { -18947, 10, -4 }, { -29449, 10, -4 }, { 6216, 10, -4 }, { -51172, 10, -4 }, { -52742, 10, -4 }, { -50461, 10, -4 }, { 2934, 10, -4 }, { 8734, 10, -4 }, { -8182, 10, -4 }, { 8576, 10, -4 }, { -32826, 10, -4 }, { 22631, 10, -4 }, { 23771, 10, -4 }, { 30748, 10, -4 }, { 28058, 10, -4 }, { -7607, 10, -4 }, { 30924, 10, -4 } }, z { { 17247, 10, -4 }, { 2054, 10, -4 }, { 1867, 10, -3 }, { -15777, 10, -4 }, { -24065, 10, -4 }, { 8009, 10, -4 }, { -5478, 10, -4 }, { -13252, 10, -4 }, { -5151, 10, -4 }, { -11974, 10, -4 }, { -12347, 10, -4 }, { -5295, 10, -4 }, { -3525, 10, -4 }, { 8457, 10, -4 }, { 20621, 10, -4 }, { 7841, 10, -4 }, { 20114, 10, -4 }, { -44, 10, -2 }, { 5031, 10, -4 }, { -827, 10, -3 }, { -3781, 10, -4 }, { 8612, 10, -4 }, { -12264, 10, -4 }, { 12435, 10, -4 }, { -14506, 10, -4 }, { 6318, 10, -4 }, { -4971, 10, -4 }, { -6946, 10, -4 }, { -4917, 10, -4 }, { 1883, 10, -4 }, { 8791, 10, -4 }, { 1991, 10, -4 }, { 8846, 10, -4 }, { -10958, 10, -4 }, { -22431, 10, -4 }, { -22862, 10, -4 }, { -8488, 10, -4 }, { -1147, 10, -3 }, { 28855, 10, -4 }, { 22702, 10, -4 }, { 29108, 10, -4 }, { 19888, 10, -4 }, { 4372, 10, -4 }, { -22692, 10, -4 }, { -12771, 10, -4 }, { -3386, 10, -4 }, { 4977, 10, -4 }, { 10548, 10, -4 }, { 11759, 10, -4 }, { 14896, 10, -4 }, { 22783, 10, -4 }, { -23652, 10, -4 }, { -24839, 10, -4 }, { 11993, 10, -4 }, { -11502, 10, -4 }, { -10272, 10, -4 }, { 182, 10, -3 }, { 14235, 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 "030FB4ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971413, 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 { 56028, 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 { "10042902 136 8934994897845487188", "10369192 42 18272656748865060493", "10483366 6 9367077610723210819", "10721379 63 17915754080984182150", "10842051 180 18410846669522324495", "11115154 58 17688858053886143359", "11135609 201 18410290324184457057", "11578080 2 18130239219374724398", "11720765 8 17270887135338233798", "12107183 9 18263067844088741042", "12596602 18 17894915088104493553", "12788726 201 18192139610963278723", "13782708 43 12685084861705591872", "13828863 39 18261111851024395617", "14068700 686 18195253222478041037", "14294032 229 18341620377169803923", "14790565 3 18339642243844959953", "14848178 5 10665236938161911993", "14849402 71 18046067064846482298", "14950920 106 17241599516654051545", "15163728 17 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"3004659 81 11383828251563289444", "3388396 114 17329994010861198332", "3552219 110 17825388741938482887", "3610482 184 18115882961012699028", "392239 28 16298390170920312097", "4098825 35 18131074831311169542", "437795 70 15626228983139425809", "44880568 143 18196944482110740868", "50009960 94 16011313273778699353", "5104073 3 17823137822365947673", "5219985 13 18341894035353157877", "6034566 193 18336254661921149085", "613672 6 11458715971725634705", "6700243 42 17480055263599415974", "7808743 9 18412822499325730464", "7970288 3 9079108960466331820", "9689198 14 17274837835219629633", "9849439 229 18268988687875503957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65031, 10, -2 }, { 1675, 10, -2 }, { 467, 10, -2 }, { 178, 10, -2 }, { 817, 10, -2 }, { 95, 10, -2 }, { -19, 10, -2 }, { -198, 10, -1 }, { -358, 10, -2 }, { -517, 10, -2 }, { 32, 10, -2 }, { 27, 10, -2 }, { 5, 10, -1 }, { -181, 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 { 1413799, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3553, 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, 29, 24, 31, 21, 11, 4, 8, 22, 13, 2, 7, 15, 18, 20, 30, 23, 14, 16, 5, 19, 12, 9, 27, 10, 3, 25, 6, 17, 28, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.3", "12 0.06", "13 -0.33", "14 0.57", "15 0.3", "16 -0.18", "17 0.18", "18 0.28", "2 -0.18", "20 -0.15", "22 0.3", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.18", "32 0.18", "33 -0.15", "4 -0.68", "44 0.27", "5 -0.57", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 -0.66", "8 0.03", "9 0.48" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 8 cation", "1 8 donor", "5 8 13 16 19 20 rings", "6 19 20 24 25 26 28 rings", "6 27 29 30 31 32 33 rings", "6 6 9 10 11 12 14 rings", "6 6 9 13 15 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }