PC-Compounds ::= { { id { id cid 70633554 }, 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 }, element { si, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 27 }, aid2 { 2, 15, 16, 18, 17, 11, 14, 12, 51, 13, 52, 14, 23, 24, 24, 25, 23, 27, 26, 27, 26, 55, 56, 12, 17, 28, 13, 29, 14, 30, 31, 19, 20, 32, 21, 22, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 25, 53, 26, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 11, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 6, bottom 13, below 31, parity clockwise, 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 }, conformers { { x { { 32313, 10, -4 }, { 22181, 10, -4 }, { -2638, 10, -4 }, { 245, 10, -4 }, { -11518, 10, -4 }, { -25875, 10, -4 }, { -46106, 10, -4 }, { -12491, 10, -4 }, { -26374, 10, -4 }, { -50094, 10, -4 }, { 8089, 10, -4 }, { 1657, 10, -4 }, { -12171, 10, -4 }, { -1522, 10, -3 }, { 49792, 10, -4 }, { 33004, 10, -4 }, { 16838, 10, -4 }, { 25936, 10, -4 }, { 54781, 10, -4 }, { 51457, 10, -4 }, { 19331, 10, -4 }, { 39204, 10, -4 }, { -2404, 10, -3 }, { -39287, 10, -4 }, { -36701, 10, -4 }, { -37645, 10, -4 }, { -14669, 10, -4 }, { 13853, 10, -4 }, { 7455, 10, -4 }, { -19751, 10, -4 }, { -18818, 10, -4 }, { 56367, 10, -4 }, { 39478, 10, -4 }, { 10825, 10, -4 }, { 24875, 10, -4 }, { 16136, 10, -4 }, { 32781, 10, -4 }, { 24934, 10, -4 }, { 65204, 10, -4 }, { 54351, 10, -4 }, { 48836, 10, -4 }, { 61899, 10, -4 }, { 48886, 10, -4 }, { 45344, 10, -4 }, { 20314, 10, -4 }, { 14861, 10, -4 }, { 12287, 10, -4 }, { 4027, 10, -3 }, { 49184, 10, -4 }, { 32999, 10, -4 }, { 9193, 10, -4 }, { -8978, 10, -4 }, { -43475, 10, -4 }, { -5876, 10, -4 }, { -58521, 10, -4 }, { -50519, 10, -4 } }, y { { -8554, 10, -4 }, { 3271, 10, -4 }, { 14728, 10, -4 }, { 45355, 10, -4 }, { 19888, 10, -4 }, { 9669, 10, -4 }, { 309, 10, -4 }, { -9248, 10, -4 }, { -28929, 10, -4 }, { -28762, 10, -4 }, { 22559, 10, -4 }, { 33705, 10, -4 }, { 28324, 10, -4 }, { 2022, 10, -3 }, { -1997, 10, -4 }, { -23597, 10, -4 }, { 13227, 10, -4 }, { -14173, 10, -4 }, { 613, 10, -3 }, { 6238, 10, -4 }, { -27311, 10, -4 }, { -35884, 10, -4 }, { -3253, 10, -4 }, { 11328, 10, -4 }, { -8885, 10, -4 }, { -2224, 10, -3 }, { -22118, 10, -4 }, { 26501, 10, -4 }, { 36379, 10, -4 }, { 36025, 10, -4 }, { 26694, 10, -4 }, { -10722, 10, -4 }, { -20889, 10, -4 }, { 8458, 10, -4 }, { 19029, 10, -4 }, { -18906, 10, -4 }, { -21415, 10, -4 }, { -5745, 10, -4 }, { 9177, 10, -4 }, { 288, 10, -4 }, { 1522, 10, -3 }, { 9373, 10, -4 }, { 451, 10, -4 }, { 15313, 10, -4 }, { -35636, 10, -4 }, { -18917, 10, -4 }, { -30393, 10, -4 }, { -44075, 10, -4 }, { -33745, 10, -4 }, { -39572, 10, -4 }, { 48429, 10, -4 }, { 25439, 10, -4 }, { 20741, 10, -4 }, { -2779, 10, -3 }, { -23795, 10, -4 }, { -38472, 10, -4 } }, z { { 871, 10, -4 }, { -542, 10, -3 }, { -10727, 10, -4 }, { -4962, 10, -4 }, { 17628, 10, -4 }, { -471, 10, -3 }, { -4611, 10, -4 }, { 257, 10, -3 }, { 6515, 10, -4 }, { 3363, 10, -4 }, { -5118, 10, -4 }, { 3135, 10, -4 }, { 6188, 10, -4 }, { -6406, 10, -4 }, { 3182, 10, -4 }, { -10401, 10, -4 }, { 3131, 10, -4 }, { 17687, 10, -4 }, { -8836, 10, -4 }, { 1602, 10, -3 }, { -16286, 10, -4 }, { -3623, 10, -4 }, { -691, 10, -4 }, { -6944, 10, -4 }, { -694, 10, -4 }, { 3088, 10, -4 }, { 6051, 10, -4 }, { -13567, 10, -4 }, { 12023, 10, -4 }, { 7929, 10, -4 }, { -14504, 10, -4 }, { 4159, 10, -4 }, { -18835, 10, -4 }, { 10951, 10, -4 }, { 7783, 10, -4 }, { 1667, 10, -3 }, { 22202, 10, -4 }, { 24586, 10, -4 }, { -7371, 10, -4 }, { -18097, 10, -4 }, { -10327, 10, -4 }, { 17177, 10, -4 }, { 24955, 10, -4 }, { 15963, 10, -4 }, { -23343, 10, -4 }, { -21734, 10, -4 }, { -8486, 10, -4 }, { -10827, 10, -4 }, { 357, 10, -4 }, { 4623, 10, -4 }, { -7208, 10, -4 }, { 25196, 10, -4 }, { -10229, 10, -4 }, { 8887, 10, -4 }, { 808, 10, -4 }, { 6144, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435C85200000001" }, { 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 { 556115, 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 { 76727, 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 { "10366900 7 18060410297019929152", "10498660 4 18335983077922097034", "10616163 171 18412266112625689142", "11578080 2 14547643235426217297", "12553582 1 18338536191013237964", "12788726 201 18266733593500006496", "13402501 40 18411417327887416334", "13631057 29 18410296934640025412", "138480 1 15023023319149313397", "13911882 115 18202002106226732166", "140371 6 18410859849791161876", "14081887 123 18338507565599438376", "14363568 33 17904784506127272802", "14790565 3 17762341314761626985", "14866123 147 17908709428016151393", "15352361 1 18410011056673054783", "15927050 60 17259626366712074300", "17909252 39 18200043837547957070", "20028762 73 15887449160745488907", "20600515 1 18113053839694286534", "20775530 9 18265329684944970923", "21033648 29 17632003230229006931", "22113638 7 18197494232621560118", "23557571 272 18408888447128256202", "23559900 14 18339072808438284649", "3004659 81 18113337544086006220", "314173 41 18335139816790685849", "335352 9 18335980952693526973", "463206 1 18052257589872445183", "5309563 4 18340771562666836311", "57527585 103 17678488391455108698", "6004065 56 18199732804167913439", "7399639 24 18272920632035359450", "9709674 26 18269273457165496454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52548, 10, -2 }, { 1024, 10, -2 }, { 473, 10, -2 }, { 127, 10, -2 }, { 305, 10, -2 }, { 125, 10, -2 }, { 23, 10, -2 }, { -559, 10, -2 }, { 21, 10, -2 }, { -144, 10, -2 }, { -27, 10, -2 }, { 99, 10, -2 }, { -13, 10, -2 }, { 123, 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 { 1081065, 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 { 3077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 82, 51, 89, 86, 83, 26, 36, 61, 56, 30, 5, 17, 52, 80, 31, 77, 45, 58, 87, 84, 6, 20, 88, 27, 38, 32, 79, 40, 16, 12, 21, 66, 57, 85, 43, 13, 54, 41, 67, 15, 81, 55, 44, 74, 50, 46, 18, 68, 42, 69, 29, 24, 39, 63, 11, 48, 49, 19, 59, 70, 37, 4, 22, 64, 65, 60, 53, 34, 7, 47, 62, 71, 75, 35, 23, 72, 76, 9, 78, 25, 14, 28, 33, 10, 73, 2, 8, 3 } } } } }, 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 { "29", "1 0.54", "10 -0.9", "11 0.28", "12 0.28", "13 0.28", "14 0.54", "15 -0.08", "16 -0.08", "17 0.28", "18 -0.08", "2 -0.58", "23 0.11", "24 0.04", "25 0.23", "26 0.41", "27 0.47", "3 -0.56", "4 -0.68", "5 -0.68", "51 0.4", "52 0.4", "53 0.15", "54 0.15", "55 0.4", "56 0.4", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 7, 10, 0 } }, { 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 { "15", "1 10 cation", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "3 15 19 20 hydrophobe", "3 16 21 22 hydrophobe", "3 6 7 24 cation", "3 6 8 23 cation", "3 8 9 27 cation", "5 3 11 12 13 14 rings", "5 6 7 23 24 25 rings", "6 8 9 23 25 26 27 rings" } } }, count { heavy-atom 27, 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 3 } } }