PC-Compounds ::= { { id { id cid 8629 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 16, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 35, 35 }, aid2 { 7, 12, 15, 17, 8, 12, 16, 18, 24, 25, 29, 30, 22, 50, 23, 51, 30, 31, 26, 53, 27, 54, 28, 55, 32, 58, 33, 59, 60, 36, 25, 33, 34, 33, 36, 56, 23, 24, 37, 25, 38, 31, 39, 40, 27, 28, 41, 29, 42, 30, 43, 32, 44, 45, 46, 47, 48, 49, 35, 52, 36, 57 }, order { single, single, single, double, 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, 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, double, single, single, single } }, stereo { tetrahedral { center 22, above 5, top 23, bottom 24, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 25, bottom 22, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 22, bottom 31, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 20, bottom 23, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 9, top 27, bottom 28, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 10, top 26, bottom 29, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 11, top 30, bottom 26, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 27, bottom 32, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 28, bottom 7, below 45, parity counterclockwise, 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 }, conformers { { x { { -17751, 10, -4 }, { -7677, 10, -4 }, { 31165, 10, -4 }, { -19674, 10, -4 }, { 45052, 10, -4 }, { 39285, 10, -4 }, { -25805, 10, -4 }, { 7139, 10, -4 }, { -39285, 10, -4 }, { -51663, 10, -4 }, { -22696, 10, -4 }, { -6426, 10, -4 }, { -23794, 10, -4 }, { 47663, 10, -4 }, { -9234, 10, -4 }, { -843, 10, -3 }, { -26388, 10, -4 }, { -18978, 10, -4 }, { 11953, 10, -4 }, { 29539, 10, -4 }, { 29867, 10, -4 }, { 31535, 10, -4 }, { 30921, 10, -4 }, { 26811, 10, -4 }, { 35407, 10, -4 }, { -36887, 10, -4 }, { -37985, 10, -4 }, { -22928, 10, -4 }, { -3295, 10, -3 }, { -1869, 10, -3 }, { 1167, 10, -3 }, { -32477, 10, -4 }, { 36522, 10, -4 }, { 17004, 10, -4 }, { 10788, 10, -4 }, { 17397, 10, -4 }, { 25779, 10, -4 }, { 20638, 10, -4 }, { 31493, 10, -4 }, { 46334, 10, -4 }, { -446, 10, -2 }, { -3231, 10, -3 }, { -15799, 10, -4 }, { -39602, 10, -4 }, { -8048, 10, -4 }, { 8759, 10, -4 }, { 6747, 10, -4 }, { -28456, 10, -4 }, { -42393, 10, -4 }, { 44988, 10, -4 }, { 36437, 10, -4 }, { 12004, 10, -4 }, { -32465, 10, -4 }, { -56772, 10, -4 }, { -13751, 10, -4 }, { 34701, 10, -4 }, { 1007, 10, -4 }, { -23593, 10, -4 }, { -4564, 10, -4 }, { -1482, 10, -4 } }, y { { 23103, 10, -4 }, { 34182, 10, -4 }, { 5022, 10, -4 }, { -1488, 10, -4 }, { 26812, 10, -4 }, { 8665, 10, -4 }, { 11104, 10, -4 }, { 32222, 10, -4 }, { -30936, 10, -4 }, { -19687, 10, -4 }, { -1171, 10, -3 }, { 27422, 10, -4 }, { -15159, 10, -4 }, { -22227, 10, -4 }, { 15868, 10, -4 }, { 4999, 10, -3 }, { 34434, 10, -4 }, { 28931, 10, -4 }, { -50122, 10, -4 }, { -13646, 10, -4 }, { -36101, 10, -4 }, { 22326, 10, -4 }, { 9012, 10, -4 }, { 18622, 10, -4 }, { -631, 10, -4 }, { -17633, 10, -4 }, { -17613, 10, -4 }, { -1325, 10, -3 }, { -4374, 10, -4 }, { -234, 10, -4 }, { 19064, 10, -4 }, { -4717, 10, -4 }, { -23798, 10, -4 }, { -16255, 10, -4 }, { -28032, 10, -4 }, { -39168, 10, -4 }, { 30172, 10, -4 }, { 6917, 10, -4 }, { 24964, 10, -4 }, { -1542, 10, -4 }, { -11331, 10, -4 }, { -26098, 10, -4 }, { -21193, 10, -4 }, { 3866, 10, -4 }, { 124, 10, -3 }, { 1626, 10, -3 }, { 1206, 10, -3 }, { 468, 10, -3 }, { -646, 10, -3 }, { 35196, 10, -4 }, { 15819, 10, -4 }, { -827, 10, -3 }, { -36747, 10, -4 }, { -12093, 10, -4 }, { -8817, 10, -4 }, { -43543, 10, -4 }, { -29695, 10, -4 }, { -15159, 10, -4 }, { 21426, 10, -4 }, { 53965, 10, -4 } }, z { { -18367, 10, -4 }, { 696, 10, -3 }, { 16438, 10, -4 }, { 7945, 10, -4 }, { 1227, 10, -4 }, { -18299, 10, -4 }, { -11184, 10, -4 }, { 13154, 10, -4 }, { -13344, 10, -4 }, { 1001, 10, -3 }, { -27226, 10, -4 }, { -767, 10, -3 }, { 31725, 10, -4 }, { -9527, 10, -4 }, { -30066, 10, -4 }, { 3607, 10, -4 }, { -231, 10, -2 }, { 15322, 10, -4 }, { -1097, 10, -4 }, { 2463, 10, -4 }, { -5325, 10, -4 }, { 264, 10, -4 }, { -6919, 10, -4 }, { 14258, 10, -4 }, { 3927, 10, -4 }, { -8694, 10, -4 }, { 6566, 10, -4 }, { -1308, 10, -3 }, { 12474, 10, -4 }, { -6257, 10, -4 }, { 15814, 10, -4 }, { 27726, 10, -4 }, { -4486, 10, -4 }, { 7876, 10, -4 }, { 6994, 10, -4 }, { -106, 10, -4 }, { -4724, 10, -4 }, { -10115, 10, -4 }, { 21872, 10, -4 }, { 4153, 10, -4 }, { -13271, 10, -4 }, { 10563, 10, -4 }, { -10533, 10, -4 }, { 9585, 10, -4 }, { -84, 10, -2 }, { 25992, 10, -4 }, { 903, 10, -3 }, { 31649, 10, -4 }, { 3201, 10, -3 }, { 6154, 10, -4 }, { -24236, 10, -4 }, { 13153, 10, -4 }, { -9566, 10, -4 }, { 6724, 10, -4 }, { -2971, 10, -3 }, { -10277, 10, -4 }, { 11342, 10, -4 }, { 41447, 10, -4 }, { -36663, 10, -4 }, { -2062, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000021B500000001" }, { 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 { 518159, 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 { 121879, 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 { "11578080 2 17344323606560577048", "12156800 1 17115565732682284951", "12596599 1 17704079537518252298", "1361 2 18049997002803416731", "14279260 333 17398121456890304714", "17809404 112 18055323917437812946", "19930381 70 18340762762326261331", "20764821 26 18411410687946779970", "20775438 99 17548360009703035039", "20775530 9 18408321064504535802", "238 59 18120344770080842430", "25265897 201 17335292140772768643", "2818148 4 18200607916333257562", "35225 105 17617125524008746635", "3737641 26 18341622541848670812", "469060 322 18267011950361770625", "6287921 2 18410581703429930110", "66674814 147 17188372485054924071", "70251023 43 18340481175638663811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63882, 10, -2 }, { 835, 10, -2 }, { 61, 10, -1 }, { 245, 10, -2 }, { 107, 10, -2 }, { 16, 10, -2 }, { -1, 10, -1 }, { -412, 10, -2 }, { -13, 10, -2 }, { 136, 10, -2 }, { -45, 10, -2 }, { -24, 10, -1 }, { 73, 10, -2 }, { 133, 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 { 1303913, 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 { 3701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 106, 88, 50, 65, 128, 74, 2, 39, 46, 66, 82, 90, 36, 121, 86, 81, 52, 55, 122, 28, 23, 10, 78, 103, 57, 24, 85, 71, 83, 40, 3, 99, 59, 60, 33, 95, 70, 109, 94, 48, 111, 108, 87, 15, 11, 22, 127, 75, 125, 26, 21, 96, 110, 124, 67, 105, 5, 6, 12, 123, 43, 79, 17, 30, 29, 80, 84, 54, 114, 102, 63, 18, 98, 64, 118, 97, 35, 116, 47, 58, 31, 112, 89, 61, 77, 68, 72, 8, 119, 20, 120, 42, 49, 113, 32, 92, 51, 34, 19, 126, 25, 9, 104, 27, 38, 14, 53, 100, 73, 117, 76, 56, 62, 16, 45, 91, 69, 37, 7, 13, 93, 101, 115, 44, 4, 41 } } } } }, 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 { "47", "1 1.51", "10 -0.68", "11 -0.68", "12 -0.54", "13 -0.68", "14 -0.57", "15 -0.77", "16 -0.77", "17 -0.7", "18 -0.7", "19 -0.57", "2 1.51", "20 -0.47", "21 -0.49", "22 0.28", "23 0.28", "24 0.28", "25 0.58", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.56", "31 0.28", "32 0.28", "33 0.69", "34 -0.04", "35 -0.14", "36 0.62", "4 -0.56", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.4", "54 0.4", "55 0.4", "56 0.37", "57 0.15", "58 0.4", "59 0.5", "6 -0.68", "60 0.5", "7 -0.55", "8 -0.55", "9 -0.68" } }, { 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 { 112, 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 { "24", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 21 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "1 9 donor", "5 3 22 23 24 25 rings", "6 20 21 33 34 35 36 rings", "6 4 26 27 28 29 30 rings" } } }, count { heavy-atom 36, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }