PC-Compounds ::= { { id { id cid 60481545 }, 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, 59, 60, 61 }, element { s, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 25, 18, 27, 12, 13, 16, 10, 11, 18, 14, 15, 17, 24, 27, 57, 9, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 14, 40, 41, 15, 42, 43, 44, 45, 46, 47, 19, 20, 48, 49, 50, 21, 22, 51, 23, 52, 53, 54, 24, 55, 24, 56, 26, 28, 27, 29, 30, 58, 31, 59, 31, 60, 61 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 42014, 10, -4 }, { 46484, 10, -4 }, { 1727, 10, -3 }, { -44955, 10, -4 }, { 23852, 10, -4 }, { -72954, 10, -4 }, { 9526, 10, -4 }, { 5312, 10, -4 }, { 1206, 10, -4 }, { 20488, 10, -4 }, { 11968, 10, -4 }, { -49648, 10, -4 }, { -54535, 10, -4 }, { -63422, 10, -4 }, { -68143, 10, -4 }, { -31304, 10, -4 }, { -86201, 10, -4 }, { 36792, 10, -4 }, { -25786, 10, -4 }, { -23214, 10, -4 }, { 38568, 10, -4 }, { -12178, 10, -4 }, { -9604, 10, -4 }, { -4086, 10, -4 }, { 43762, 10, -4 }, { 32874, 10, -4 }, { 19127, 10, -4 }, { 56459, 10, -4 }, { 34682, 10, -4 }, { 58268, 10, -4 }, { 47378, 10, -4 }, { 2193, 10, -4 }, { 986, 10, -4 }, { 1596, 10, -4 }, { -8865, 10, -4 }, { 24011, 10, -4 }, { 25431, 10, -4 }, { 9453, 10, -4 }, { 1364, 10, -3 }, { -42732, 10, -4 }, { -50229, 10, -4 }, { -55551, 10, -4 }, { -51119, 10, -4 }, { -62495, 10, -4 }, { -66978, 10, -4 }, { -75234, 10, -4 }, { -67364, 10, -4 }, { -93396, 10, -4 }, { -86158, 10, -4 }, { -89944, 10, -4 }, { -31893, 10, -4 }, { -27205, 10, -4 }, { 4712, 10, -3 }, { 29885, 10, -4 }, { -8004, 10, -4 }, { -4008, 10, -4 }, { 1277, 10, -3 }, { 65084, 10, -4 }, { 26323, 10, -4 }, { 68153, 10, -4 }, { 4879, 10, -3 } }, y { { -584, 10, -3 }, { -36182, 10, -4 }, { 11599, 10, -4 }, { 5004, 10, -4 }, { -32689, 10, -4 }, { 431, 10, -4 }, { 16999, 10, -4 }, { -4709, 10, -3 }, { -33234, 10, -4 }, { -46616, 10, -4 }, { -24236, 10, -4 }, { -567, 10, -3 }, { 15842, 10, -4 }, { -10674, 10, -4 }, { 10141, 10, -4 }, { 8019, 10, -4 }, { -4539, 10, -4 }, { -28586, 10, -4 }, { 1298, 10, -3 }, { 6051, 10, -4 }, { -13804, 10, -4 }, { 15975, 10, -4 }, { 9044, 10, -4 }, { 14006, 10, -4 }, { 11286, 10, -4 }, { 19997, 10, -4 }, { 15682, 10, -4 }, { 15852, 10, -4 }, { 33276, 10, -4 }, { 29132, 10, -4 }, { 37843, 10, -4 }, { -48457, 10, -4 }, { -55162, 10, -4 }, { -32857, 10, -4 }, { -30392, 10, -4 }, { -49081, 10, -4 }, { -53219, 10, -4 }, { -21219, 10, -4 }, { -15333, 10, -4 }, { -14186, 10, -4 }, { -196, 10, -3 }, { 21933, 10, -4 }, { 22518, 10, -4 }, { -15985, 10, -4 }, { -17926, 10, -4 }, { 18467, 10, -4 }, { 55, 10, -2 }, { 3709, 10, -4 }, { -9669, 10, -4 }, { -1151, 10, -3 }, { 14445, 10, -4 }, { 2331, 10, -4 }, { -1241, 10, -3 }, { -931, 10, -3 }, { 19802, 10, -4 }, { 7266, 10, -4 }, { 20543, 10, -4 }, { 9233, 10, -4 }, { 40221, 10, -4 }, { 32691, 10, -4 }, { 48186, 10, -4 } }, z { { -8456, 10, -4 }, { 5518, 10, -4 }, { -18317, 10, -4 }, { 724, 10, -4 }, { 246, 10, -3 }, { -2597, 10, -4 }, { 3217, 10, -4 }, { 776, 10, -4 }, { -4043, 10, -4 }, { -111, 10, -4 }, { 1864, 10, -4 }, { -8163, 10, -4 }, { 3246, 10, -4 }, { -3742, 10, -4 }, { 7309, 10, -4 }, { 1345, 10, -4 }, { 1107, 10, -4 }, { 5102, 10, -4 }, { 13156, 10, -4 }, { -9846, 10, -4 }, { 7471, 10, -4 }, { 13776, 10, -4 }, { -9226, 10, -4 }, { 2586, 10, -4 }, { -3577, 10, -4 }, { -3247, 10, -4 }, { -6903, 10, -4 }, { -41, 10, -4 }, { 622, 10, -4 }, { 3829, 10, -4 }, { 416, 10, -3 }, { 112, 10, -2 }, { -5196, 10, -4 }, { -14997, 10, -4 }, { -871, 10, -4 }, { -10188, 10, -4 }, { 7076, 10, -4 }, { 1209, 10, -3 }, { -4225, 10, -4 }, { -7995, 10, -4 }, { -18477, 10, -4 }, { -583, 10, -3 }, { 1124, 10, -3 }, { 5829, 10, -4 }, { -11162, 10, -4 }, { 8145, 10, -4 }, { 17234, 10, -4 }, { 1606, 10, -4 }, { 10793, 10, -4 }, { -6471, 10, -4 }, { 22027, 10, -4 }, { -1924, 10, -3 }, { 14173, 10, -4 }, { 12345, 10, -4 }, { 23056, 10, -4 }, { -183, 10, -2 }, { 12192, 10, -4 }, { -224, 10, -4 }, { 883, 10, -4 }, { 6582, 10, -4 }, { 7161, 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 "039AE00900000001" }, { 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 { 999882, 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 { 45674, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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18269552917428603190", "16993438 75 17974010845045465955", "17138139 8 17771886484064832966", "18365409 1 18122630715132431926", "19319366 153 18343294894549776926", "19427546 62 18193840564447415332", "20028762 73 18200594701104705006", "20511986 3 17846207886576953229", "21197605 99 18336269032555349027", "21285901 2 17458062629682397180", "4073 2 18265336294936608153", "4093350 32 18334295345180436185", "4149490 64 18261116271073569907", "4340502 62 18339359768509933436", "4403749 210 17903079172679198264", "5309563 4 18049159965385637602", "653340 110 17763175144381161368", "9777508 108 17979913041106881720", "99344 41 18410853291481082633" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61015, 10, -2 }, { 1771, 10, -2 }, { 564, 10, -2 }, { 103, 10, -2 }, { 3439, 10, -2 }, { 734, 10, -2 }, { -7, 10, -2 }, { -708, 10, -2 }, { 77, 10, -2 }, { -1026, 10, -2 }, { 85, 10, -2 }, { 8, 10, -2 }, { -26, 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 { 1279983, 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 { 3464, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 130, 11, 39, 160, 153, 145, 9, 111, 109, 88, 166, 146, 96, 156, 150, 18, 63, 125, 27, 131, 163, 83, 56, 48, 7, 31, 110, 148, 57, 119, 5, 122, 24, 14, 112, 54, 4, 135, 162, 103, 91, 80, 81, 19, 101, 134, 118, 72, 77, 13, 128, 64, 85, 82, 152, 71, 35, 23, 84, 49, 65, 157, 123, 60, 161, 10, 141, 117, 62, 46, 95, 12, 47, 94, 142, 28, 74, 168, 97, 158, 45, 8, 87, 92, 70, 116, 90, 129, 36, 133, 20, 139, 155, 149, 6, 26, 51, 100, 21, 50, 30, 140, 37, 143, 59, 17, 136, 32, 169, 93, 105, 67, 104, 43, 115, 98, 164, 147, 76, 44, 33, 137, 127, 78, 167, 154, 41, 16, 40, 114, 107, 108, 34, 120, 113, 121, 99, 159, 144, 102, 75, 126, 61, 66, 68, 22, 2, 55, 73, 132, 165, 89, 151, 106, 29, 38, 79, 25, 42, 86, 124, 52, 3, 138, 15, 58, 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 { "38", "1 -0.33", "10 0.3", "11 0.3", "12 0.37", "13 0.37", "14 0.27", "15 0.27", "16 0.1", "17 0.27", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.29", "22 -0.15", "23 -0.15", "24 0.12", "25 0.1", "26 0.09", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.84", "5 -0.66", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 -0.55" } }, { 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 { 102, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 donor", "5 5 8 9 10 11 rings", "6 16 19 20 22 23 24 rings", "6 25 26 28 29 30 31 rings", "6 4 6 12 13 14 15 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 2 } } }