PC-Compounds ::= { { id { id cid 72676948 }, 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 }, element { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 14, 49, 15, 16, 19, 8, 11, 16, 12, 13, 19, 15, 17, 37, 9, 12, 28, 10, 14, 29, 11, 15, 30, 13, 31, 32, 33, 18, 34, 35, 22, 20, 21, 36, 25, 38, 26, 23, 39, 40, 24, 41, 42, 27, 43, 44, 24, 45, 46, 47, 48, 26, 50, 51, 52, 53, 54 }, order { single, single, double, 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, 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 } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 28, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 15, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 10, bottom 13, below 31, 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 }, conformers { { x { { -4389, 10, -4 }, { -17299, 10, -4 }, { 21467, 10, -4 }, { 39997, 10, -4 }, { 11645, 10, -4 }, { 24191, 10, -4 }, { -29179, 10, -4 }, { 10218, 10, -4 }, { -386, 10, -3 }, { -5656, 10, -4 }, { 7032, 10, -4 }, { 21753, 10, -4 }, { 17675, 10, -4 }, { -6359, 10, -4 }, { -17812, 10, -4 }, { 17951, 10, -4 }, { -42208, 10, -4 }, { 20667, 10, -4 }, { 33842, 10, -4 }, { -50053, 10, -4 }, { -51098, 10, -4 }, { 20368, 10, -4 }, { -55998, 10, -4 }, { -57057, 10, -4 }, { 30439, 10, -4 }, { 36746, 10, -4 }, { 26978, 10, -4 }, { 10817, 10, -4 }, { -10985, 10, -4 }, { -6685, 10, -4 }, { 5351, 10, -4 }, { 31093, 10, -4 }, { 206, 10, -2 }, { 245, 10, -4 }, { -16701, 10, -4 }, { -409, 10, -2 }, { -28511, 10, -4 }, { 15713, 10, -4 }, { -58196, 10, -4 }, { -4396, 10, -3 }, { -45743, 10, -4 }, { -59211, 10, -4 }, { 26752, 10, -4 }, { 10796, 10, -4 }, { -65717, 10, -4 }, { -49375, 10, -4 }, { -51414, 10, -4 }, { -6743, 10, -3 }, { -6141, 10, -4 }, { 32495, 10, -4 }, { 441, 10, -2 }, { 20743, 10, -4 }, { 28695, 10, -4 }, { 36675, 10, -4 } }, y { { -14886, 10, -4 }, { 18328, 10, -4 }, { 30656, 10, -4 }, { -26706, 10, -4 }, { 12745, 10, -4 }, { -11266, 10, -4 }, { -1676, 10, -4 }, { 3951, 10, -4 }, { -1972, 10, -4 }, { -183, 10, -3 }, { 509, 10, -3 }, { -6123, 10, -4 }, { -5428, 10, -4 }, { -157, 10, -2 }, { 6176, 10, -4 }, { 25005, 10, -4 }, { 3639, 10, -4 }, { -9311, 10, -4 }, { -21329, 10, -4 }, { 7123, 10, -4 }, { -6734, 10, -4 }, { 31483, 10, -4 }, { -6154, 10, -4 }, { -14895, 10, -4 }, { -19592, 10, -4 }, { -25519, 10, -4 }, { 44926, 10, -4 }, { 9456, 10, -4 }, { 5029, 10, -4 }, { -1193, 10, -3 }, { 11394, 10, -4 }, { -1126, 10, -4 }, { -14546, 10, -4 }, { -2338, 10, -3 }, { -18809, 10, -4 }, { 12461, 10, -4 }, { -11566, 10, -4 }, { -5024, 10, -4 }, { 14031, 10, -4 }, { 11797, 10, -4 }, { -13044, 10, -4 }, { -1679, 10, -4 }, { 24988, 10, -4 }, { 32883, 10, -4 }, { -4731, 10, -4 }, { -10941, 10, -4 }, { -24177, 10, -4 }, { -17681, 10, -4 }, { -23723, 10, -4 }, { -22497, 10, -4 }, { -33313, 10, -4 }, { 51672, 10, -4 }, { 49683, 10, -4 }, { 43965, 10, -4 } }, z { { 33795, 10, -4 }, { -704, 10, -3 }, { 15201, 10, -4 }, { 89, 10, -2 }, { 4479, 10, -4 }, { 1275, 10, -4 }, { -6247, 10, -4 }, { 15955, 10, -4 }, { 13702, 10, -4 }, { -1692, 10, -4 }, { -702, 10, -3 }, { 14913, 10, -4 }, { -9706, 10, -4 }, { 19786, 10, -4 }, { -5341, 10, -4 }, { 4832, 10, -4 }, { -9399, 10, -4 }, { -22205, 10, -4 }, { -3, 10, -2 }, { 3186, 10, -4 }, { -16156, 10, -4 }, { -8553, 10, -4 }, { 7801, 10, -4 }, { -4699, 10, -4 }, { -24492, 10, -4 }, { -14308, 10, -4 }, { -6667, 10, -4 }, { 25403, 10, -4 }, { 18319, 10, -4 }, { -5872, 10, -4 }, { -15794, 10, -4 }, { 1784, 10, -3 }, { 21814, 10, -4 }, { 15648, 10, -4 }, { 17959, 10, -4 }, { -15758, 10, -4 }, { -4013, 10, -4 }, { -30848, 10, -4 }, { 671, 10, -4 }, { 10986, 10, -4 }, { -23322, 10, -4 }, { -2154, 10, -3 }, { -14626, 10, -4 }, { -13678, 10, -4 }, { 1263, 10, -3 }, { 1511, 10, -3 }, { -3245, 10, -4 }, { -6825, 10, -4 }, { 37451, 10, -4 }, { -34734, 10, -4 }, { -15916, 10, -4 }, { -699, 10, -4 }, { -16377, 10, -4 }, { -1662, 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 "0454F65400000001" }, { 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 { 699161, 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 { 50752, 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 { "10721379 63 18130242530899679660", "10764073 3 17387947976466179536", "11405975 8 18201440247347802689", "11578080 2 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17345471672719948856", "44802255 64 17180278980686175812", "5104073 3 18201444705676772299", "54040823 5 18413105052835280078", "58260988 587 18191601941065652725", "5845 1 17343800183723962272", "633830 44 18334573551918980133", "6669772 16 18115022030011713882", "6786 2 17903646529205359132", "70251023 43 18337105679742046569", "7495541 125 18408043996285635911", "81228 2 17764046670444291104", "8509985 295 15338830937917582947", "9841814 1 18410570665321222322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51723, 10, -2 }, { 968, 10, -2 }, { 369, 10, -2 }, { 227, 10, -2 }, { 1791, 10, -2 }, { 395, 10, -2 }, { -88, 10, -2 }, { -409, 10, -2 }, { 301, 10, -2 }, { -639, 10, -2 }, { 64, 10, -2 }, { -84, 10, -2 }, { -125, 10, -2 }, { 64, 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 { 1107964, 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 { 2837, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 70, 115, 153, 36, 96, 61, 152, 83, 167, 173, 67, 164, 155, 150, 63, 175, 79, 103, 133, 106, 80, 4, 72, 31, 172, 77, 74, 73, 75, 142, 44, 126, 149, 99, 25, 66, 100, 144, 107, 92, 16, 125, 162, 97, 124, 64, 49, 148, 57, 14, 170, 139, 121, 143, 30, 89, 86, 132, 13, 145, 21, 22, 60, 47, 32, 50, 169, 101, 156, 43, 129, 160, 157, 85, 56, 68, 108, 11, 8, 176, 34, 24, 23, 117, 65, 109, 41, 141, 158, 58, 10, 102, 136, 46, 161, 5, 84, 146, 20, 62, 35, 137, 118, 171, 138, 59, 91, 2, 12, 81, 174, 29, 94, 90, 116, 166, 130, 28, 122, 114, 6, 131, 52, 93, 135, 19, 17, 168, 55, 33, 140, 51, 37, 151, 18, 134, 9, 39, 76, 154, 159, 120, 45, 71, 15, 110, 40, 38, 163, 111, 78, 95, 54, 147, 53, 112, 7, 113, 98, 105, 119, 88, 123, 27, 165, 3, 42, 104, 82, 127, 128, 87, 69, 48, 26 } } } } }, 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 { "26", "1 -0.68", "10 0.06", "11 0.44", "12 0.3", "13 -0.03", "14 0.28", "15 0.57", "16 0.57", "17 0.3", "18 -0.15", "19 0.62", "2 -0.57", "22 0.06", "25 -0.15", "26 -0.14", "3 -0.57", "37 0.37", "38 0.15", "4 -0.57", "49 0.4", "5 -0.66", "50 0.15", "51 0.15", "6 -0.47", "7 -0.73", "8 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 { 78, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 17 20 21 23 24 rings", "6 6 13 18 19 25 26 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }