PC-Compounds ::= { { id { id cid 46937238 }, 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, 62 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 14, 17, 52, 9, 11, 14, 5, 14, 18, 6, 19, 8, 9, 12, 35, 10, 36, 37, 38, 39, 11, 40, 41, 42, 43, 13, 44, 45, 15, 16, 20, 46, 21, 47, 19, 22, 23, 19, 48, 24, 49, 24, 50, 25, 27, 26, 28, 51, 29, 53, 30, 54, 31, 55, 32, 56, 33, 57, 34, 58, 33, 59, 34, 60, 61, 62 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 35, parity any, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -13176, 10, -4 }, { 30782, 10, -4 }, { -24994, 10, -4 }, { -3882, 10, -4 }, { -2806, 10, -4 }, { 8719, 10, -4 }, { -46044, 10, -4 }, { -53715, 10, -4 }, { -31356, 10, -4 }, { -46528, 10, -4 }, { -32111, 10, -4 }, { -52862, 10, -4 }, { -49117, 10, -4 }, { -14432, 10, -4 }, { -56757, 10, -4 }, { -38005, 10, -4 }, { 28512, 10, -4 }, { 7633, 10, -4 }, { 15256, 10, -4 }, { -53287, 10, -4 }, { -34534, 10, -4 }, { 30563, 10, -4 }, { 4085, 10, -3 }, { -42175, 10, -4 }, { 3773, 10, -3 }, { 53701, 10, -4 }, { 25211, 10, -4 }, { 38919, 10, -4 }, { 39545, 10, -4 }, { 6462, 10, -3 }, { 27024, 10, -4 }, { 49836, 10, -4 }, { 34191, 10, -4 }, { 62687, 10, -4 }, { -46139, 10, -4 }, { -63868, 10, -4 }, { -54694, 10, -4 }, { -25987, 10, -4 }, { -30534, 10, -4 }, { -5179, 10, -3 }, { -46705, 10, -4 }, { -26932, 10, -4 }, { -318, 10, -2 }, { -50529, 10, -4 }, { -63778, 10, -4 }, { -65422, 10, -4 }, { -32008, 10, -4 }, { 9213, 10, -4 }, { -59232, 10, -4 }, { -25892, 10, -4 }, { -39474, 10, -4 }, { 3695, 10, -3 }, { 41756, 10, -4 }, { 55533, 10, -4 }, { 19441, 10, -4 }, { 29102, 10, -4 }, { 45051, 10, -4 }, { 74629, 10, -4 }, { 22816, 10, -4 }, { 48339, 10, -4 }, { 35576, 10, -4 }, { 71189, 10, -4 } }, y { { 30793, 10, -4 }, { -1804, 10, -4 }, { 23952, 10, -4 }, { 15184, 10, -4 }, { 8915, 10, -4 }, { 2341, 10, -4 }, { 10858, 10, -4 }, { 2395, 10, -3 }, { 12142, 10, -4 }, { 35669, 10, -4 }, { 36549, 10, -4 }, { -742, 10, -4 }, { -14004, 10, -4 }, { 23792, 10, -4 }, { -19354, 10, -4 }, { -20951, 10, -4 }, { -804, 10, -4 }, { 13183, 10, -4 }, { 4889, 10, -4 }, { -31653, 10, -4 }, { -33251, 10, -4 }, { -15701, 10, -4 }, { 7778, 10, -4 }, { -38601, 10, -4 }, { -18398, 10, -4 }, { 4507, 10, -4 }, { -26186, 10, -4 }, { 18645, 10, -4 }, { -31582, 10, -4 }, { 12105, 10, -4 }, { -3937, 10, -3 }, { 26243, 10, -4 }, { -42067, 10, -4 }, { 22972, 10, -4 }, { 9006, 10, -4 }, { 23152, 10, -4 }, { 25889, 10, -4 }, { 3176, 10, -4 }, { 1322, 10, -3 }, { 45013, 10, -4 }, { 34346, 10, -4 }, { 44743, 10, -4 }, { 38665, 10, -4 }, { -66, 10, -3 }, { 317, 10, -4 }, { -14029, 10, -4 }, { -16956, 10, -4 }, { 1762, 10, -3 }, { -35818, 10, -4 }, { -38668, 10, -4 }, { -48178, 10, -4 }, { -9041, 10, -4 }, { -10542, 10, -4 }, { -3929, 10, -4 }, { -24326, 10, -4 }, { 21472, 10, -4 }, { -33683, 10, -4 }, { 9551, 10, -4 }, { -47534, 10, -4 }, { 34694, 10, -4 }, { -52331, 10, -4 }, { 28883, 10, -4 } }, z { { 1736, 10, -3 }, { 20976, 10, -4 }, { -1722, 10, -4 }, { 4246, 10, -4 }, { -7712, 10, -4 }, { -796, 10, -3 }, { -3399, 10, -4 }, { -5692, 10, -4 }, { -7828, 10, -4 }, { 957, 10, -4 }, { -3874, 10, -4 }, { -10619, 10, -4 }, { -4589, 10, -4 }, { 7384, 10, -4 }, { 578, 10, -3 }, { -9369, 10, -4 }, { 644, 10, -3 }, { 11529, 10, -4 }, { 3714, 10, -4 }, { 11372, 10, -4 }, { -3778, 10, -4 }, { 1716, 10, -4 }, { 1695, 10, -4 }, { 6593, 10, -4 }, { -9943, 10, -4 }, { 6023, 10, -4 }, { 9195, 10, -4 }, { -6832, 10, -4 }, { -14123, 10, -4 }, { 1824, 10, -4 }, { 5015, 10, -4 }, { -11031, 10, -4 }, { -6644, 10, -4 }, { -6703, 10, -4 }, { 7444, 10, -4 }, { -1632, 10, -4 }, { -16449, 10, -4 }, { -4704, 10, -4 }, { -18703, 10, -4 }, { -128, 10, -3 }, { 11845, 10, -4 }, { 1228, 10, -4 }, { -14628, 10, -4 }, { -21346, 10, -4 }, { -10032, 10, -4 }, { 961, 10, -3 }, { -17503, 10, -4 }, { 21262, 10, -4 }, { 1945, 10, -3 }, { -751, 10, -3 }, { 10945, 10, -4 }, { 22973, 10, -4 }, { -16259, 10, -4 }, { 12616, 10, -4 }, { 18213, 10, -4 }, { -10489, 10, -4 }, { -23247, 10, -4 }, { 518, 10, -3 }, { 10812, 10, -4 }, { -17687, 10, -4 }, { -9914, 10, -4 }, { -998, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02CC349600000001" }, { 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 { 1132153, 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 { 40599, 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 { "10190108 129 18267600171765533938", "10462674 369 17391094877033821939", "11136131 41 18334846213602642914", "11204353 107 18126557049501275056", "11315621 136 18410576141758271054", "11513181 2 18201716241113580999", "11828042 200 17686347868654638334", "12788726 201 18335976575177892811", "13631057 29 18339077206827193393", "14068700 686 18339636870877984528", "15001296 14 18261669256286217019", "15250474 111 18337377271545484243", "15799311 1 18340499910427979137", "16067689 134 16759450272035432505", "16112460 7 18130233632180792041", "19958102 18 18118674432062407325", "21792964 463 16738058676811852316", "23559900 14 18127118680852023584", "3737641 26 18341901821923507067", "4073 2 18410293588227511949", "4435113 14 18130799914818195575", "484989 97 18267871764840531280", "4874694 18 18337659841797066301", "5309563 4 17977380865754715075", "5326457 24 18408884005752166693", "5912855 24 18200888287630441881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66804, 10, -2 }, { 162, 10, -1 }, { 6, 10, 0 }, { 126, 10, -2 }, { 51, 10, -2 }, { 327, 10, -2 }, { 21, 10, -2 }, { -56, 10, -2 }, { -193, 10, -2 }, { 309, 10, -2 }, { -8, 10, -2 }, { -35, 10, -2 }, { 13, 10, -2 }, { 78, 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 { 1455564, 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 { 3601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 47, 26, 53, 2, 73, 67, 72, 68, 64, 28, 40, 5, 12, 31, 35, 56, 20, 23, 34, 36, 39, 10, 7, 43, 45, 11, 46, 63, 33, 16, 49, 24, 55, 61, 13, 25, 22, 8, 71, 59, 66, 60, 69, 50, 15, 37, 38, 4, 62, 51, 32, 3, 41, 57, 52, 70, 19, 17, 6, 14, 54, 29, 42, 30, 58, 27, 9, 21, 48, 65, 18 } } } } }, 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 { "48", "1 -0.57", "11 0.3", "12 0.14", "13 -0.14", "14 0.64", "15 -0.15", "16 -0.15", "17 0.75", "18 -0.3", "19 0.05", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.14", "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", "32 -0.15", "33 -0.15", "34 -0.15", "4 0.56", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.23", "60 0.15", "61 0.15", "62 0.15", "9 0.3" } }, { 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 { 82, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "5 4 5 6 18 19 rings", "6 13 15 16 20 21 24 rings", "6 22 25 27 29 31 33 rings", "6 23 26 28 30 32 34 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }