PC-Compounds ::= { { id { id cid 60159183 }, 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 }, element { s, o, n, n, n, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 17, 20, 13, 11, 12, 13, 5, 6, 15, 16, 7, 16, 9, 10, 21, 22, 11, 23, 24, 12, 25, 26, 27, 28, 29, 30, 14, 15, 31, 32, 33, 34, 17, 18, 19, 35, 20, 36, 37 }, order { single, single, double, single, single, single, single, 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, double, single, single, double, 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 }, conformers { { x { { -44619, 10, -4 }, { 29054, 10, -4 }, { 3741, 10, -3 }, { -10252, 10, -4 }, { -18788, 10, -4 }, { -14744, 10, -4 }, { -27083, 10, -4 }, { 59601, 10, -4 }, { 45138, 10, -4 }, { 60952, 10, -4 }, { 35559, 10, -4 }, { 51089, 10, -4 }, { 27313, 10, -4 }, { 1351, 10, -3 }, { 3612, 10, -4 }, { -29193, 10, -4 }, { -41817, 10, -4 }, { -52731, 10, -4 }, { -63539, 10, -4 }, { -60472, 10, -4 }, { 66149, 10, -4 }, { 62895, 10, -4 }, { 42385, 10, -4 }, { 44218, 10, -4 }, { 71194, 10, -4 }, { 59057, 10, -4 }, { 37541, 10, -4 }, { 25317, 10, -4 }, { 51831, 10, -4 }, { 53476, 10, -4 }, { 10276, 10, -4 }, { 13822, 10, -4 }, { 2293, 10, -4 }, { 6607, 10, -4 }, { -53103, 10, -4 }, { -73077, 10, -4 }, { -66782, 10, -4 } }, y { { 1165, 10, -3 }, { -19191, 10, -4 }, { 1739, 10, -4 }, { -11813, 10, -4 }, { -4269, 10, -4 }, { -1633, 10, -3 }, { -11525, 10, -4 }, { 15499, 10, -4 }, { 18574, 10, -4 }, { 1184, 10, -4 }, { 15499, 10, -4 }, { -1552, 10, -4 }, { -78, 10, -2 }, { -364, 10, -3 }, { -15035, 10, -4 }, { -437, 10, -3 }, { 2626, 10, -4 }, { 2726, 10, -4 }, { 1031, 10, -3 }, { 15718, 10, -4 }, { 16964, 10, -4 }, { 22517, 10, -4 }, { 12536, 10, -4 }, { 29097, 10, -4 }, { -58, 10, -3 }, { -5801, 10, -4 }, { 22151, 10, -4 }, { 17399, 10, -4 }, { -12026, 10, -4 }, { 4619, 10, -4 }, { 5045, 10, -4 }, { -835, 10, -4 }, { -176, 10, -2 }, { -24083, 10, -4 }, { -2348, 10, -4 }, { 11728, 10, -4 }, { 21863, 10, -4 } }, z { { -14357, 10, -4 }, { -10431, 10, -4 }, { -4786, 10, -4 }, { 1472, 10, -4 }, { -5592, 10, -4 }, { 13264, 10, -4 }, { 1419, 10, -3 }, { 764, 10, -3 }, { 11487, 10, -4 }, { 2474, 10, -4 }, { -3, 10, -4 }, { -8848, 10, -4 }, { -6027, 10, -4 }, { -1607, 10, -4 }, { -3551, 10, -4 }, { 2779, 10, -4 }, { -77, 10, -4 }, { 8327, 10, -4 }, { 297, 10, -3 }, { -9323, 10, -4 }, { 16301, 10, -4 }, { -12, 10, -3 }, { 20225, 10, -4 }, { 14391, 10, -4 }, { -99, 10, -3 }, { 10719, 10, -4 }, { -8492, 10, -4 }, { 3242, 10, -4 }, { -11936, 10, -4 }, { -17592, 10, -4 }, { -7451, 10, -4 }, { 8982, 10, -4 }, { -14127, 10, -4 }, { 1869, 10, -4 }, { 1789, 10, -3 }, { 7882, 10, -4 }, { -15588, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F4CF00000001" }, { 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 { 1994, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25373, 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 17385453136963516845", "10014705 185 18272370918353661423", "10319926 262 17530690913241671891", "10692045 39 17532079519223676138", "11089746 13 18060135444914261916", "11128504 68 16272206396879404689", "11646440 116 18335428962906561081", "12236239 1 16415482627328637991", "12403259 118 18116715303883237606", "12596602 18 15068630400166038813", "12633257 1 17095804412017577694", "12778500 126 17749660806424944888", "13103583 49 14562533972613454717", "13288520 33 11239995651493410211", "13402501 40 18409444786731577908", "13533116 47 18115021892715477866", "13551218 46 11963386345354801017", "13673619 4 8935002581204389094", "13878862 14 17916852604753778560", "13955234 65 18264209097723497243", "14123256 34 10879986991295373253", "14251718 22 12103846765569881994", "14341114 176 12396299257613617798", "14455015 7 8214144057662076887", "14528608 73 17275100643456101101", "14681490 219 17703788102697681385", "15003188 100 18201995581469899732", "15183329 4 17632578244777113265", "15238133 3 17749393693681728108", "15537594 2 11458421362570342128", "16079462 125 18409445886226640725", "16988056 13 12951460042936028154", "17870717 6 12895352192878701557", "1813 80 12324240516809547954", "18335252 98 18060139873580029991", "193927 3 10807931596164493767", "20157964 124 18131354085446734142", "20281389 69 18187364324414864277", "20567600 254 17968086509185682573", "20645477 56 18333454240064877015", "20871999 31 13542473067755806083", "21033648 29 18261396662763407746", "21150785 3 17346873464763053245", "212916 134 17676204680250399043", "21315763 76 17560803260177898344", "22765269 38 18273208729397979176", "2297311 6 11887955449980277707", "23016692 55 12031788071877985971", "23198884 109 17561365063485749445", "23559900 14 18114474361747474438", "23590187 90 18131350817250596922", "2767999 5 18411697686135498917", "2838139 119 18272082786436254333", "2916195 48 18335137588166726933", "29717793 49 16200159768283393428", "300161 21 18343580737455609943", "3004659 81 13901899008192066611", "33382 64 11386360439969481236", "351380 3 12901541356220456456", "3545911 37 18408328778133807311", "465052 167 11746934278992688744", "5104073 3 17386853803619792345", "5352402 22 11386361526147723257", "5385378 56 17968658207465669003", "543368 44 17988923367129326193", "59682541 35 18260279547367738393", "5969126 39 18193556895122386915", "8863177 126 8934707903398120284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38467, 10, -2 }, { 1787, 10, -2 }, { 185, 10, -2 }, { 121, 10, -2 }, { 116, 10, -2 }, { 7, 10, -2 }, { -4, 10, -2 }, { 1021, 10, -2 }, { -21, 10, -2 }, { -81, 10, -2 }, { -13, 10, -2 }, { 53, 10, -2 }, { 1, 10, -2 }, { 218, 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 { 790504, 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 { 2221, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 9, 81, 79, 42, 72, 139, 101, 84, 155, 28, 4, 59, 131, 146, 24, 35, 142, 46, 11, 82, 154, 16, 12, 126, 149, 124, 98, 71, 128, 69, 6, 44, 153, 88, 127, 76, 68, 45, 29, 93, 129, 55, 32, 134, 49, 61, 110, 97, 31, 13, 158, 75, 102, 66, 78, 56, 22, 2, 90, 86, 112, 160, 125, 74, 145, 26, 63, 18, 14, 54, 58, 20, 36, 64, 103, 118, 94, 30, 83, 136, 57, 80, 8, 40, 123, 119, 77, 99, 113, 162, 104, 7, 165, 92, 33, 10, 109, 70, 5, 166, 116, 34, 100, 85, 132, 115, 167, 73, 161, 50, 121, 87, 41, 96, 140, 25, 37, 47, 111, 138, 91, 135, 163, 23, 15, 89, 21, 144, 105, 117, 133, 122, 27, 156, 107, 3, 137, 17, 43, 106, 51, 114, 147, 48, 148, 95, 157, 151, 130, 52, 39, 120, 65, 62, 150, 60, 159, 143, 67, 108, 152, 19, 164, 141, 53 } } } } }, 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 { "20", "1 -0.08", "11 0.3", "12 0.3", "13 0.57", "14 0.06", "15 0.26", "16 0.52", "17 0.04", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.11", "3 -0.66", "35 0.15", "36 0.15", "37 0.15", "4 0.58", "5 -0.71", "6 -0.42", "7 -0.23" } }, { 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 { 62, 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 { "5", "1 2 acceptor", "3 5 7 16 cation", "5 1 17 18 19 20 rings", "5 4 5 6 7 16 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 20, 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 } } }