PC-Compounds ::= { { id { id cid 57867442 }, 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 }, element { s, o, n, n, n, n, n, n, 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 }, charge { { aid 8, value 1 }, { aid 26, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25 }, aid2 { 18, 19, 11, 12, 9, 10, 13, 16, 18, 38, 16, 17, 18, 21, 23, 25, 24, 26, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 14, 15, 16, 35, 17, 36, 37, 20, 21, 22, 23, 39, 24, 40, 41, 25, 42 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 1959, 10, -3 }, { -79111, 10, -4 }, { -5446, 10, -3 }, { -6466, 10, -4 }, { -18973, 10, -4 }, { 10207, 10, -4 }, { 65705, 10, -4 }, { 71806, 10, -4 }, { -66155, 10, -4 }, { -57497, 10, -4 }, { -75709, 10, -4 }, { -67505, 10, -4 }, { -42624, 10, -4 }, { -3034, 10, -3 }, { -43098, 10, -4 }, { -1891, 10, -3 }, { -31098, 10, -4 }, { 6777, 10, -4 }, { 30775, 10, -4 }, { 44908, 10, -4 }, { 23969, 10, -4 }, { 51428, 10, -4 }, { 52431, 10, -4 }, { 65077, 10, -4 }, { 71699, 10, -4 }, { 77574, 10, -4 }, { -63232, 10, -4 }, { -71304, 10, -4 }, { -61781, 10, -4 }, { -48546, 10, -4 }, { -71338, 10, -4 }, { -84957, 10, -4 }, { -70684, 10, -4 }, { -63082, 10, -4 }, { -29729, 10, -4 }, { -52388, 10, -4 }, { -30919, 10, -4 }, { -75, 10, -2 }, { 28552, 10, -4 }, { 46011, 10, -4 }, { 47958, 10, -4 }, { 82351, 10, -4 } }, y { { -6829, 10, -4 }, { -16035, 10, -4 }, { -3628, 10, -4 }, { -882, 10, -4 }, { 18032, 10, -4 }, { 15743, 10, -4 }, { 9556, 10, -4 }, { -18525, 10, -4 }, { -77, 10, -3 }, { -8645, 10, -4 }, { -1265, 10, -3 }, { -20108, 10, -4 }, { 3595, 10, -4 }, { -231, 10, -3 }, { 16709, 10, -4 }, { 5267, 10, -4 }, { 23435, 10, -4 }, { 37, 10, -2 }, { 5641, 10, -4 }, { 3371, 10, -4 }, { 16835, 10, -4 }, { -669, 10, -3 }, { 11149, 10, -4 }, { -8637, 10, -4 }, { -321, 10, -4 }, { -27004, 10, -4 }, { 1149, 10, -4 }, { 8098, 10, -4 }, { -436, 10, -4 }, { -12195, 10, -4 }, { -214, 10, -2 }, { -10122, 10, -4 }, { -23094, 10, -4 }, { -28901, 10, -4 }, { -1258, 10, -3 }, { 21855, 10, -4 }, { 33694, 10, -4 }, { -10463, 10, -4 }, { 26173, 10, -4 }, { -13031, 10, -4 }, { 19157, 10, -4 }, { -1369, 10, -4 } }, z { { -5194, 10, -4 }, { -5168, 10, -4 }, { 151, 10, -4 }, { -1622, 10, -4 }, { 5684, 10, -4 }, { 3218, 10, -4 }, { -13828, 10, -4 }, { 8919, 10, -4 }, { 8534, 10, -4 }, { -13322, 10, -4 }, { 8273, 10, -4 }, { -12411, 10, -4 }, { 1995, 10, -4 }, { -76, 10, -3 }, { 6591, 10, -4 }, { 1233, 10, -4 }, { 8253, 10, -4 }, { -782, 10, -4 }, { -1513, 10, -4 }, { -3161, 10, -4 }, { 2795, 10, -4 }, { 3883, 10, -4 }, { -11817, 10, -4 }, { 2083, 10, -4 }, { -6806, 10, -4 }, { 14773, 10, -4 }, { 18925, 10, -4 }, { 4636, 10, -4 }, { -19205, 10, -4 }, { -18543, 10, -4 }, { 13237, 10, -4 }, { 13554, 10, -4 }, { -22451, 10, -4 }, { -7572, 10, -4 }, { -4237, 10, -4 }, { 8774, 10, -4 }, { 11782, 10, -4 }, { -4905, 10, -4 }, { 5788, 10, -4 }, { 10868, 10, -4 }, { -17637, 10, -4 }, { -8619, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372FCB200000001" }, { 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 { 841977, 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 { 51091, 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 { "10 15 17275097354244232640", "10066227 49 17967811613777869810", "10299344 5 18410296912516218895", "106641 1 18060131056080113040", "11315181 36 17676496072839352361", "11386260 185 16225774034388173422", "11524674 6 15338840889409413469", "11646440 116 16272211890311368808", "11719270 70 18271807891766367702", "11963148 33 18201997724796296678", "11973863 73 18337959996213918459", "12082328 90 17603584128296544335", "12166972 35 18334015029534256469", "12236239 1 18334580105849403616", "12592606 108 18334294220258044562", "13073987 5 16271657671725772906", "13668630 136 17530683203727772658", "13685833 64 18131634499587582488", "13862211 1 18413670214216784812", "14068700 675 18202286926598305961", "14251764 18 18410859871070124300", "15183329 4 18412268350013727158", "15198563 99 15285635431441999102", "15716309 27 18409732854867456137", "1577012 14 18335710412150241772", "15849732 13 16226048920131027775", "17093844 174 14908181946270521635", "1754908 1 16128655262405998383", "1768 124 18340763729517400546", "195137 175 9007053578098755842", "20165401 70 18335978654839707018", "2026 5 17896593995469311258", "21130935 74 18058449812354242122", "21150785 3 16950563315682347077", "21267235 1 18273221919306023933", "21315759 40 18335424564722328300", "21521721 280 12751233710372844142", "22149856 69 17346332453075422314", "22224240 67 14405185066875581373", "22956985 138 17769667395635418614", "23035841 295 18202567306742704615", "23081809 10 18334304141189295516", "232437 2 18273500066569057086", "23522609 53 18124065452810600688", "23559900 14 18115590499256800881", "23569917 315 18411424969152045110", "23569943 247 17315066659245768514", "23576562 1 13263266426609928427", "249057 25 18335151881502163292", "33532 11 18260547818597206826", "3383291 50 18412260644790417579", "34797466 226 16917075486273508212", "397830 11 15194987414738600430", "4073 2 17677625310188738608", "4169191 19 9223236243533583707", "4340502 62 14620798197908593348", "44389302 135 18268705001740222826", "44880568 143 16009026168394785431", "5104073 3 17130999645962877346", "5470011 282 17894914065680139941", "5718773 13 18412259536535094499", "59682541 35 17346873469010703666", "59682541 52 15430309205984410704", "5969126 39 17894908517010285429", "59755656 520 17895192246855485747", "6081469 158 18040429993315990509", "9831232 110 17986402084019834742", "9953998 17 16056600967867830503" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50316, 10, -2 }, { 2636, 10, -2 }, { 217, 10, -2 }, { 114, 10, -2 }, { 143, 10, -2 }, { 27, 10, -2 }, { 1, 10, -1 }, { 1699, 10, -2 }, { -5, 10, -1 }, { 22, 10, -2 }, { -55, 10, -2 }, { 33, 10, -2 }, { 31, 10, -2 }, { -356, 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 { 1078087, 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 { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 35, 64, 59, 83, 44, 30, 61, 29, 65, 81, 69, 57, 49, 17, 15, 27, 3, 85, 67, 66, 41, 43, 82, 26, 76, 50, 9, 2, 72, 68, 52, 47, 71, 38, 19, 24, 42, 25, 18, 7, 21, 12, 54, 56, 78, 63, 48, 45, 34, 16, 32, 77, 46, 58, 33, 22, 73, 51, 74, 23, 11, 75, 10, 70, 14, 55, 31, 79, 5, 6, 20, 40, 80, 84, 53, 4, 13, 8, 60, 62, 36, 28, 37 } } } } }, 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 { "34", "1 -0.08", "10 0.37", "11 0.28", "12 0.28", "13 0.1", "14 -0.15", "15 -0.15", "16 0.41", "17 0.16", "18 0.46", "19 -0.01", "2 -0.56", "20 0.05", "21 0.08", "22 -0.15", "23 0.16", "24 0.14", "25 0.16", "26 -0.37", "3 -0.84", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.15", "4 -0.58", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "6 -0.57", "7 -0.62", "8 0.23", "9 0.37" } }, { 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 { 52, 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 2 acceptor", "1 3 cation", "1 4 donor", "1 7 acceptor", "3 4 5 16 cation", "3 4 6 18 cation", "5 1 6 18 19 21 rings", "6 2 3 9 10 11 12 rings", "6 5 13 14 15 16 17 rings", "6 7 20 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 3 } } }