PC-Compounds ::= { { id { id cid 56593130 }, 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 { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 12, 47, 13, 7, 9, 13, 5, 6, 13, 14, 21, 8, 32, 33, 10, 34, 35, 11, 36, 37, 11, 15, 16, 14, 17, 18, 21, 19, 38, 20, 39, 22, 24, 23, 25, 20, 40, 41, 42, 26, 43, 27, 44, 28, 45, 29, 46, 30, 48, 31, 49, 30, 50, 31, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, 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 { { -33424, 10, -4 }, { 19011, 10, -4 }, { 23085, 10, -4 }, { 2987, 10, -4 }, { -3007, 10, -4 }, { -4715, 10, -4 }, { 33176, 10, -4 }, { 47123, 10, -4 }, { 22773, 10, -4 }, { 47909, 10, -4 }, { 36325, 10, -4 }, { -25088, 10, -4 }, { 15676, 10, -4 }, { -15083, 10, -4 }, { 60294, 10, -4 }, { 37319, 10, -4 }, { -35848, 10, -4 }, { -19458, 10, -4 }, { 61151, 10, -4 }, { 4967, 10, -3 }, { -16121, 10, -4 }, { -47229, 10, -4 }, { -15022, 10, -4 }, { -33988, 10, -4 }, { -1891, 10, -3 }, { -56751, 10, -4 }, { -10038, 10, -4 }, { -43507, 10, -4 }, { -13927, 10, -4 }, { -5489, 10, -3 }, { -9492, 10, -4 }, { 32546, 10, -4 }, { 30884, 10, -4 }, { 49611, 10, -4 }, { 54417, 10, -4 }, { 16285, 10, -4 }, { 18633, 10, -4 }, { 69338, 10, -4 }, { 28442, 10, -4 }, { 70777, 10, -4 }, { 50335, 10, -4 }, { -24369, 10, -4 }, { -48902, 10, -4 }, { -15232, 10, -4 }, { -25233, 10, -4 }, { -21908, 10, -4 }, { -3902, 10, -3 }, { -65612, 10, -4 }, { -6546, 10, -4 }, { -42049, 10, -4 }, { -13415, 10, -4 }, { -62298, 10, -4 }, { -5582, 10, -4 } }, y { { 1637, 10, -4 }, { -36411, 10, -4 }, { -15967, 10, -4 }, { -2077, 10, -3 }, { -9418, 10, -4 }, { -29142, 10, -4 }, { -21317, 10, -4 }, { -1708, 10, -3 }, { -1262, 10, -4 }, { -2125, 10, -4 }, { 5328, 10, -4 }, { 252, 10, -4 }, { -25027, 10, -4 }, { -10334, 10, -4 }, { 4369, 10, -4 }, { 19229, 10, -4 }, { -2542, 10, -4 }, { 14847, 10, -4 }, { 18191, 10, -4 }, { 25618, 10, -4 }, { -22284, 10, -4 }, { 5474, 10, -4 }, { 22098, 10, -4 }, { -1303, 10, -3 }, { 20515, 10, -4 }, { 3001, 10, -4 }, { 35018, 10, -4 }, { -15504, 10, -4 }, { 33437, 10, -4 }, { -7489, 10, -4 }, { 40687, 10, -4 }, { -32241, 10, -4 }, { -17461, 10, -4 }, { -21716, 10, -4 }, { -2051, 10, -3 }, { 2401, 10, -4 }, { 1547, 10, -4 }, { -1315, 10, -4 }, { 25142, 10, -4 }, { 2316, 10, -3 }, { 36385, 10, -4 }, { -26369, 10, -4 }, { 137, 10, -2 }, { 17827, 10, -4 }, { -19434, 10, -4 }, { 15108, 10, -4 }, { -6292, 10, -4 }, { 9242, 10, -4 }, { 40651, 10, -4 }, { -23652, 10, -4 }, { 37822, 10, -4 }, { -9411, 10, -4 }, { 50735, 10, -4 } }, z { { -20316, 10, -4 }, { -7911, 10, -4 }, { 2823, 10, -4 }, { -887, 10, -3 }, { -4523, 10, -4 }, { -16327, 10, -4 }, { 11954, 10, -4 }, { 7535, 10, -4 }, { 1773, 10, -4 }, { 5952, 10, -4 }, { 3108, 10, -4 }, { -8232, 10, -4 }, { -4811, 10, -4 }, { -10111, 10, -4 }, { 6861, 10, -4 }, { 1531, 10, -4 }, { 2939, 10, -4 }, { -6337, 10, -4 }, { 523, 10, -3 }, { 26, 10, -2 }, { -17263, 10, -4 }, { 3824, 10, -4 }, { -17395, 10, -4 }, { 11944, 10, -4 }, { 6396, 10, -4 }, { 13715, 10, -4 }, { -15722, 10, -4 }, { 21833, 10, -4 }, { 8072, 10, -4 }, { 22718, 10, -4 }, { -2989, 10, -4 }, { 1244, 10, -3 }, { 21968, 10, -4 }, { -2089, 10, -4 }, { 14961, 10, -4 }, { 9812, 10, -4 }, { -7967, 10, -4 }, { 8877, 10, -4 }, { -585, 10, -4 }, { 6004, 10, -4 }, { 1338, 10, -4 }, { -2291, 10, -3 }, { -3078, 10, -4 }, { -27384, 10, -4 }, { 11699, 10, -4 }, { 15316, 10, -4 }, { -21032, 10, -4 }, { 14407, 10, -4 }, { -24326, 10, -4 }, { 28865, 10, -4 }, { 17995, 10, -4 }, { 30424, 10, -4 }, { -1682, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F8AEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1068031, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50832, 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 { "10165383 225 17988927781522049082", "10670039 82 18410016503709743780", "11578080 2 13324921413137165097", "12107698 1 18261669264754741682", "12422481 6 18338244773440639897", "12596602 18 16950273027860344512", "12633257 1 17846497079799434864", "12925494 130 18123466077249812161", "12978246 48 18340193112688003784", "13140716 1 18267583700713601156", "13583140 156 17897150334908569186", "13782708 43 14129877230138350104", "14341114 176 18259706675116891634", "14400156 162 17822858567934971250", "14400156 266 17916308406685087951", "14765038 42 18057893630926570144", "14840074 17 18341054102679300745", "14950920 106 17677038041545353898", "14955137 171 18266191706329753689", "15183329 4 12175636048257910562", "15840311 113 17557729975477148473", "15927050 60 17328883491248163868", "16110190 28 18338802345963189504", "17349148 13 12901546831913420763", "17980427 23 18201168753986254015", "18393751 57 18343024372257200931", "19315092 285 15936951012314945688", "20764821 26 18056732516619680520", "3380486 145 18408320008659843927", "350125 39 18411981334972283800", "392239 28 18113905965527173667", "44802255 64 12823294623946296800", "469060 322 18192137416007416242", "50009960 94 17317625506472671603", "5081480 168 16699224677294884710", "5104073 3 18262227804087869664", "5252454 2 17917137364789360682", "6004065 56 18409735084757778011", "9981440 41 17764843837580395571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6063, 10, -1 }, { 1271, 10, -2 }, { 44, 10, -1 }, { 178, 10, -2 }, { 87, 10, -1 }, { 208, 10, -2 }, { -1, 10, -1 }, { 84, 10, -2 }, { 792, 10, -2 }, { 107, 10, -2 }, { -126, 10, -2 }, { -25, 10, -1 }, { -56, 10, -2 }, { 99, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1340831, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3223, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 75, 113, 3, 99, 90, 122, 12, 129, 22, 36, 120, 68, 47, 64, 87, 101, 121, 125, 132, 26, 108, 95, 31, 78, 23, 18, 128, 80, 72, 15, 102, 70, 118, 88, 57, 104, 41, 119, 50, 45, 32, 111, 21, 105, 124, 115, 53, 82, 58, 25, 112, 52, 20, 14, 123, 86, 103, 116, 81, 98, 93, 85, 89, 17, 79, 34, 84, 63, 6, 69, 28, 91, 117, 94, 67, 37, 62, 56, 19, 9, 127, 100, 35, 130, 83, 73, 4, 46, 60, 11, 77, 106, 16, 10, 126, 48, 55, 107, 65, 30, 96, 110, 114, 7, 2, 51, 74, 131, 59, 49, 71, 39, 27, 92, 33, 54, 13, 38, 44, 76, 66, 8, 109, 40, 43, 29, 42, 97, 61, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "47", "1 -0.68", "10 -0.14", "11 -0.14", "12 0.75", "13 0.64", "14 0.11", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "30 -0.15", "31 -0.15", "38 0.15", "39 0.15", "4 0.83", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.71", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.71", "7 0.3", "8 0.14", "9 0.44" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "5 4 5 6 14 21 rings", "6 10 11 15 16 19 20 rings", "6 17 22 24 26 28 30 rings", "6 18 23 25 27 29 31 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }