PC-Compounds ::= { { id { id cid 69197197 }, 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, 63, 64, 65, 66, 67, 68, 69 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 10, 20, 18, 19, 15, 22, 31, 13, 14, 15, 15, 16, 17, 26, 27, 57, 24, 30, 26, 30, 11, 12, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 18, 46, 47, 19, 48, 49, 50, 51, 52, 53, 21, 22, 23, 54, 25, 24, 26, 25, 55, 28, 29, 56, 32, 33, 58, 59, 60, 61, 62, 63, 64, 34, 65, 35, 66, 36, 67, 36, 68, 69 }, order { single, single, single, single, double, single, single, single, single, single, single, 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, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 27, above 7, top 28, bottom 29, below 56, 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, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -11103, 10, -4 }, { -88676, 10, -4 }, { -51238, 10, -4 }, { -5123, 10, -4 }, { -40106, 10, -4 }, { -63946, 10, -4 }, { 33286, 10, -4 }, { 40724, 10, -4 }, { 48349, 10, -4 }, { -17063, 10, -4 }, { -29483, 10, -4 }, { -20771, 10, -4 }, { -37005, 10, -4 }, { -28524, 10, -4 }, { -51746, 10, -4 }, { -66476, 10, -4 }, { -7609, 10, -3 }, { -7681, 10, -3 }, { -85884, 10, -4 }, { 1708, 10, -4 }, { 11877, 10, -4 }, { 4673, 10, -4 }, { 25045, 10, -4 }, { 28165, 10, -4 }, { 17794, 10, -4 }, { 35665, 10, -4 }, { 43131, 10, -4 }, { 53167, 10, -4 }, { 36245, 10, -4 }, { 50134, 10, -4 }, { -1235, 10, -4 }, { 66476, 10, -4 }, { 49105, 10, -4 }, { 75724, 10, -4 }, { 58351, 10, -4 }, { 71661, 10, -4 }, { -10218, 10, -4 }, { -36022, 10, -4 }, { -2662, 10, -3 }, { -11774, 10, -4 }, { -26823, 10, -4 }, { -46175, 10, -4 }, { -30913, 10, -4 }, { -22184, 10, -4 }, { -31868, 10, -4 }, { -57333, 10, -4 }, { -70297, 10, -4 }, { -8042, 10, -3 }, { -73786, 10, -4 }, { -72828, 10, -4 }, { -79585, 10, -4 }, { -95329, 10, -4 }, { -81958, 10, -4 }, { 9447, 10, -4 }, { 20607, 10, -4 }, { 48424, 10, -4 }, { 24886, 10, -4 }, { 29171, 10, -4 }, { 43557, 10, -4 }, { 30638, 10, -4 }, { 60231, 10, -4 }, { -10264, 10, -4 }, { 257, 10, -3 }, { 5767, 10, -4 }, { 69763, 10, -4 }, { 38786, 10, -4 }, { 86086, 10, -4 }, { 55183, 10, -4 }, { 78858, 10, -4 } }, y { { -16901, 10, -4 }, { 6297, 10, -4 }, { 30695, 10, -4 }, { -42654, 10, -4 }, { 10549, 10, -4 }, { 1148, 10, -3 }, { 7848, 10, -4 }, { -30801, 10, -4 }, { -8534, 10, -4 }, { -6325, 10, -4 }, { -11687, 10, -4 }, { 5145, 10, -4 }, { -473, 10, -4 }, { 16064, 10, -4 }, { 18335, 10, -4 }, { -1542, 10, -4 }, { 1842, 10, -3 }, { 48, 10, -4 }, { 19379, 10, -4 }, { -20365, 10, -4 }, { -10912, 10, -4 }, { -33233, 10, -4 }, { -14397, 10, -4 }, { -2736, 10, -3 }, { -36621, 10, -4 }, { -5425, 10, -4 }, { 15595, 10, -4 }, { 21161, 10, -4 }, { 26442, 10, -4 }, { -21203, 10, -4 }, { -556, 10, -2 }, { 2288, 10, -3 }, { 24571, 10, -4 }, { 28009, 10, -4 }, { 29699, 10, -4 }, { 31418, 10, -4 }, { -2475, 10, -4 }, { -16628, 10, -4 }, { -19441, 10, -4 }, { 9363, 10, -4 }, { 1212, 10, -4 }, { -4233, 10, -4 }, { 3737, 10, -4 }, { 21061, 10, -4 }, { 23679, 10, -4 }, { -5816, 10, -4 }, { -8167, 10, -4 }, { 12428, 10, -4 }, { 28349, 10, -4 }, { 6012, 10, -4 }, { -9768, 10, -4 }, { 23749, 10, -4 }, { 25655, 10, -4 }, { -963, 10, -4 }, { -46531, 10, -4 }, { 9092, 10, -4 }, { 12398, 10, -4 }, { 22035, 10, -4 }, { 3231, 10, -3 }, { 33385, 10, -4 }, { -24035, 10, -4 }, { -61795, 10, -4 }, { -55304, 10, -4 }, { -60389, 10, -4 }, { 20276, 10, -4 }, { 23551, 10, -4 }, { 29352, 10, -4 }, { 32398, 10, -4 }, { 35422, 10, -4 } }, z { { -8152, 10, -4 }, { -6654, 10, -4 }, { 5568, 10, -4 }, { 569, 10, -4 }, { 4207, 10, -4 }, { 5779, 10, -4 }, { -722, 10, -3 }, { 5578, 10, -4 }, { 41, 10, -3 }, { -737, 10, -4 }, { 6379, 10, -4 }, { -10139, 10, -4 }, { 13434, 10, -4 }, { -285, 10, -3 }, { 5234, 10, -4 }, { -507, 10, -4 }, { 10044, 10, -4 }, { -11634, 10, -4 }, { -1561, 10, -4 }, { -4745, 10, -4 }, { -5653, 10, -4 }, { -39, 10, -3 }, { -2179, 10, -4 }, { 2232, 10, -4 }, { 3045, 10, -4 }, { -2862, 10, -4 }, { -14042, 10, -4 }, { -4174, 10, -4 }, { -22299, 10, -4 }, { 4487, 10, -4 }, { 5119, 10, -4 }, { -7978, 10, -4 }, { 8726, 10, -4 }, { 112, 10, -3 }, { 17823, 10, -4 }, { 14019, 10, -4 }, { 696, 10, -3 }, { -918, 10, -4 }, { 13583, 10, -4 }, { -14757, 10, -4 }, { -18415, 10, -4 }, { 18067, 10, -4 }, { 21526, 10, -4 }, { 4571, 10, -4 }, { -9985, 10, -4 }, { -4663, 10, -4 }, { 7337, 10, -4 }, { 1814, 10, -3 }, { 14018, 10, -4 }, { -1993, 10, -3 }, { -156, 10, -2 }, { 1823, 10, -4 }, { -9648, 10, -4 }, { -9265, 10, -4 }, { 6496, 10, -4 }, { -21146, 10, -4 }, { -3815, 10, -4 }, { -29412, 10, -4 }, { -27965, 10, -4 }, { -1593, 10, -3 }, { 7198, 10, -4 }, { 5272, 10, -4 }, { 15386, 10, -4 }, { -1812, 10, -4 }, { -18003, 10, -4 }, { 11964, 10, -4 }, { -1843, 10, -4 }, { 27855, 10, -4 }, { 21099, 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 "041FDD8D00000002" }, { 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 { 1325406, 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 { 61075, 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 { "10439779 11 18266734869875439576", "10673678 19 18343024371660549706", "10939801 23 18343863321631194039", "11062273 23 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"23845131 108 18335424594576824003", "3918712 181 18342452651795886609", "4073 2 18408327679714436771", "4625314 4 18268710520471666327", "4760202 70 18200863042677397671", "5109719 28 18341342106364790027", "57527293 21 16081654512363397430", "6176135 31 18260831539947730764", "6695519 79 18123502507779349531", "9849439 229 18412257363750966034", "99344 41 18408885161573142373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69248, 10, -2 }, { 2392, 10, -2 }, { 576, 10, -2 }, { 128, 10, -2 }, { 3169, 10, -2 }, { 668, 10, -2 }, { -13, 10, -2 }, { -2954, 10, -2 }, { 213, 10, -2 }, { -634, 10, -2 }, { 124, 10, -2 }, { -104, 10, -2 }, { -102, 10, -2 }, { -18, 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 { 1489182, 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 { 3755, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 124, 98, 180, 115, 14, 43, 47, 160, 58, 76, 107, 132, 143, 169, 112, 131, 61, 117, 44, 152, 88, 121, 111, 70, 13, 148, 173, 122, 144, 72, 93, 21, 90, 3, 33, 65, 120, 86, 71, 74, 155, 20, 84, 161, 182, 19, 96, 162, 40, 95, 5, 46, 123, 94, 7, 181, 129, 106, 91, 151, 150, 87, 9, 165, 48, 51, 83, 172, 79, 67, 136, 113, 168, 166, 101, 12, 104, 137, 118, 171, 163, 174, 108, 133, 97, 164, 78, 25, 103, 68, 10, 73, 22, 153, 142, 55, 114, 56, 37, 36, 177, 92, 69, 130, 77, 6, 178, 110, 16, 99, 119, 167, 128, 49, 100, 23, 57, 4, 183, 35, 154, 82, 11, 138, 149, 27, 41, 147, 59, 127, 1, 176, 8, 116, 125, 134, 26, 15, 105, 146, 184, 170, 159, 139, 81, 156, 135, 60, 34, 30, 102, 85, 126, 31, 17, 89, 62, 18, 64, 80, 28, 109, 24, 157, 75, 53, 179, 45, 32, 54, 141, 66, 50, 185, 175, 140, 145, 158, 52, 29, 39, 42, 63, 38 } } } } }, 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 { "41", "1 -0.36", "10 0.28", "13 0.3", "14 0.3", "15 0.69", "16 0.3", "17 0.3", "18 0.28", "19 0.28", "2 -0.56", "20 0.08", "21 -0.15", "22 0.08", "24 0.31", "25 -0.15", "26 0.41", "27 0.51", "28 -0.14", "3 -0.57", "30 0.47", "31 0.28", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.36", "5 -0.66", "54 0.15", "55 0.15", "57 0.4", "6 -0.66", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.87", "8 -0.62", "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 { 104, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 7 9 26 cation", "3 8 9 30 cation", "6 2 6 16 17 18 19 rings", "6 20 21 22 23 24 25 rings", "6 28 32 33 34 35 36 rings", "6 5 10 11 12 13 14 rings", "6 8 9 23 24 26 30 rings" } } }, count { heavy-atom 36, 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 3 } } }