PC-Compounds ::= { { id { id cid 49787212 }, 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, s, f, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 13, 15, 15, 22, 16, 20, 21, 14, 15, 17, 18, 19, 23, 26, 26, 27, 53, 28, 30, 11, 12, 13, 34, 12, 35, 36, 37, 38, 14, 16, 39, 40, 20, 41, 42, 21, 43, 44, 24, 25, 45, 46, 47, 48, 23, 49, 50, 24, 51, 26, 52, 28, 54, 55, 29, 31, 56, 32, 33, 32, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, 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 { { 17279, 10, -4 }, { -9136, 10, -4 }, { 37278, 10, -4 }, { -75576, 10, -4 }, { 13804, 10, -4 }, { -48472, 10, -4 }, { -8923, 10, -4 }, { -1451, 10, -4 }, { 25689, 10, -4 }, { 44199, 10, -4 }, { 49738, 10, -4 }, { 44978, 10, -4 }, { 30478, 10, -4 }, { 26768, 10, -4 }, { 7865, 10, -4 }, { 35297, 10, -4 }, { -53984, 10, -4 }, { -58304, 10, -4 }, { -35282, 10, -4 }, { -65947, 10, -4 }, { -70043, 10, -4 }, { -16009, 10, -4 }, { -19318, 10, -4 }, { -32545, 10, -4 }, { -24855, 10, -4 }, { -11972, 10, -4 }, { 12235, 10, -4 }, { 21014, 10, -4 }, { 23845, 10, -4 }, { 33581, 10, -4 }, { 31999, 10, -4 }, { 37001, 10, -4 }, { 38767, 10, -4 }, { 51303, 10, -4 }, { 43847, 10, -4 }, { 6042, 10, -3 }, { 52471, 10, -4 }, { 35924, 10, -4 }, { 45181, 10, -4 }, { 30878, 10, -4 }, { -46598, 10, -4 }, { -57148, 10, -4 }, { -61955, 10, -4 }, { -53885, 10, -4 }, { -70792, 10, -4 }, { -62884, 10, -4 }, { -67009, 10, -4 }, { -77918, 10, -4 }, { -25, 10, -1 }, { -9148, 10, -4 }, { -40404, 10, -4 }, { -26722, 10, -4 }, { -4176, 10, -4 }, { 13622, 10, -4 }, { 15469, 10, -4 }, { 19902, 10, -4 }, { 34454, 10, -4 }, { 43371, 10, -4 }, { 49712, 10, -4 }, { 35242, 10, -4 }, { 35333, 10, -4 } }, y { { -3518, 10, -3 }, { -40002, 10, -4 }, { -687, 10, -3 }, { 11232, 10, -4 }, { -29602, 10, -4 }, { 4319, 10, -4 }, { -7119, 10, -4 }, { 14405, 10, -4 }, { 29967, 10, -4 }, { -25509, 10, -4 }, { -11604, 10, -4 }, { -16774, 10, -4 }, { -28436, 10, -4 }, { -26148, 10, -4 }, { -34467, 10, -4 }, { -20415, 10, -4 }, { 15811, 10, -4 }, { -5752, 10, -4 }, { 505, 10, -4 }, { 21472, 10, -4 }, { 1057, 10, -4 }, { -2913, 10, -3 }, { -15535, 10, -4 }, { -12243, 10, -4 }, { 9447, 10, -4 }, { 5185, 10, -4 }, { 11234, 10, -4 }, { 23072, 10, -4 }, { 26292, 10, -4 }, { 406, 10, -2 }, { 37297, 10, -4 }, { 44641, 10, -4 }, { 4825, 10, -3 }, { -33683, 10, -4 }, { -3704, 10, -4 }, { -10539, 10, -4 }, { -19171, 10, -4 }, { -12429, 10, -4 }, { -25127, 10, -4 }, { -22234, 10, -4 }, { 23783, 10, -4 }, { 12415, 10, -4 }, { -11082, 10, -4 }, { -13032, 10, -4 }, { 29264, 10, -4 }, { 2599, 10, -3 }, { 5452, 10, -4 }, { -6261, 10, -4 }, { -34025, 10, -4 }, { -28344, 10, -4 }, { -19469, 10, -4 }, { 19411, 10, -4 }, { 2417, 10, -3 }, { 8307, 10, -4 }, { 2744, 10, -4 }, { 20487, 10, -4 }, { 4014, 10, -3 }, { 53245, 10, -4 }, { 48098, 10, -4 }, { 439, 10, -2 }, { 58636, 10, -4 } }, z { { -14266, 10, -4 }, { 627, 10, -4 }, { 17094, 10, -4 }, { -4434, 10, -4 }, { 10735, 10, -4 }, { -169, 10, -3 }, { 6314, 10, -4 }, { -644, 10, -4 }, { 9516, 10, -4 }, { -1171, 10, -3 }, { -10627, 10, -4 }, { -23886, 10, -4 }, { -5639, 10, -4 }, { 7445, 10, -4 }, { 65, 10, -4 }, { 18064, 10, -4 }, { 5621, 10, -4 }, { -5825, 10, -4 }, { 979, 10, -4 }, { -1947, 10, -4 }, { -12775, 10, -4 }, { 13481, 10, -4 }, { 8294, 10, -4 }, { 5808, 10, -4 }, { -1186, 10, -4 }, { 1612, 10, -4 }, { 1843, 10, -4 }, { -1132, 10, -4 }, { -14308, 10, -4 }, { 6789, 10, -4 }, { -1671, 10, -3 }, { -6015, 10, -4 }, { 18507, 10, -4 }, { -11064, 10, -4 }, { -6147, 10, -4 }, { -9171, 10, -4 }, { -31337, 10, -4 }, { -27947, 10, -4 }, { 18062, 10, -4 }, { 27916, 10, -4 }, { 6997, 10, -4 }, { 15562, 10, -4 }, { 3041, 10, -4 }, { -12731, 10, -4 }, { 4021, 10, -4 }, { -1146, 10, -3 }, { -22355, 10, -4 }, { -14835, 10, -4 }, { 17395, 10, -4 }, { 21986, 10, -4 }, { 7735, 10, -4 }, { -5081, 10, -4 }, { -1228, 10, -4 }, { 12326, 10, -4 }, { -4306, 10, -4 }, { -2258, 10, -3 }, { -26898, 10, -4 }, { -7764, 10, -4 }, { 18611, 10, -4 }, { 27917, 10, -4 }, { 18095, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7B14C00000002" }, { 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 { 876668, 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 { 55823, 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 { "10290309 65 17907311188059278929", "10581848 31 18122068598050004181", "10675989 125 18411139130208311529", "12522641 24 18340776949426309185", "12788726 201 17615980911172118402", "13540713 4 18115885142808930675", "1361 2 18270679766697323959", "14068700 675 18057885749302255560", "14931854 50 18191894282889703046", "15082195 135 18342461447630478327", "15210252 30 18264502697893322834", "15439362 3 18409732902054619988", "15664445 248 18269278954513002330", "15927050 60 18196934581023816919", "16067689 134 17908156382316148857", "17492 54 18117302323255840446", "21987440 362 18122067765664781436", "22311459 1 18264204708936391739", "23191077 185 16964082060761879308", "23559900 14 18413389821809105835", "24771293 8 18270669862211861794", "24771750 20 18263097629069318821", "3298306 158 18124606524726961004", "394071 54 18412544284239916529", "4066623 53 18053387596295491790", "5265222 85 17614294680862941564", "53794403 172 18408888464117734079", "9981440 41 18192148420304381905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64878, 10, -2 }, { 1417, 10, -2 }, { 695, 10, -2 }, { 165, 10, -2 }, { 2803, 10, -2 }, { 379, 10, -2 }, { 11, 10, -2 }, { 775, 10, -2 }, { 424, 10, -2 }, { -1119, 10, -2 }, { -62, 10, -2 }, { -216, 10, -2 }, { -9, 10, -2 }, { 163, 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 { 1356001, 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 { 3709, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 86, 24, 136, 179, 1, 118, 191, 249, 217, 60, 132, 57, 203, 74, 198, 201, 150, 175, 197, 173, 22, 214, 104, 72, 210, 105, 184, 49, 70, 43, 205, 153, 103, 36, 172, 200, 193, 80, 174, 222, 146, 211, 6, 195, 56, 10, 53, 90, 40, 124, 112, 176, 147, 229, 162, 120, 194, 113, 167, 25, 41, 232, 160, 46, 16, 62, 5, 199, 247, 26, 42, 226, 139, 33, 243, 238, 181, 169, 11, 165, 241, 213, 145, 99, 154, 63, 110, 84, 224, 233, 107, 73, 156, 219, 178, 171, 20, 196, 88, 234, 75, 190, 157, 64, 244, 245, 38, 192, 48, 138, 248, 69, 155, 68, 109, 215, 208, 7, 79, 228, 17, 134, 209, 52, 133, 15, 141, 93, 95, 123, 44, 151, 216, 111, 76, 12, 129, 183, 106, 185, 137, 140, 236, 114, 83, 240, 161, 87, 237, 152, 61, 102, 4, 13, 159, 98, 235, 108, 246, 149, 144, 28, 242, 128, 121, 66, 8, 177, 204, 131, 119, 142, 158, 186, 206, 163, 51, 21, 100, 18, 47, 166, 130, 115, 89, 122, 117, 14, 164, 50, 212, 29, 96, 55, 65, 23, 135, 54, 97, 180, 39, 30, 207, 125, 239, 126, 230, 82, 148, 182, 223, 218, 220, 34, 231, 9, 170, 32, 189, 101, 92, 221, 127, 59, 71, 45, 188, 94, 227, 37, 27, 202, 19, 168, 91, 67, 78, 3, 58, 116, 31, 225, 35, 187, 77, 143, 81, 85 } } } } }, 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 { "44", "1 -0.08", "10 -0.01", "11 -0.2", "12 -0.2", "13 -0.05", "14 0.05", "15 0.43", "16 0.52", "17 0.37", "18 0.37", "19 0.1", "2 -0.29", "20 0.28", "21 0.28", "22 0.37", "23 0.17", "24 -0.15", "25 -0.15", "26 0.41", "27 0.51", "28 0.17", "29 -0.15", "3 -0.34", "30 0.17", "31 -0.15", "32 -0.15", "33 0.14", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "4 -0.56", "5 -0.57", "51 0.15", "52 0.15", "53 0.4", "56 0.15", "57 0.15", "58 0.15", "6 -0.84", "7 -0.62", "8 -0.87", "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 { 108, 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 { "11", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 acceptor", "5 1 5 13 14 15 rings", "6 4 6 17 18 20 21 rings", "6 7 19 23 24 25 26 rings", "6 9 28 29 30 31 32 rings" } } }, count { heavy-atom 33, 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 } } }