PC-Compounds ::= { { id { id cid 71298181 }, 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, 70, 71, 72 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 21, 22, 18, 24, 21, 23, 24, 31, 19, 56, 30, 33, 25, 61, 26, 62, 27, 63, 28, 64, 29, 65, 30, 66, 32, 67, 34, 71, 35, 72, 36, 20, 36, 55, 19, 22, 38, 20, 39, 21, 40, 41, 32, 42, 25, 30, 43, 26, 44, 28, 45, 27, 46, 29, 47, 33, 48, 31, 49, 50, 34, 51, 52, 53, 35, 54, 57, 58, 59, 60, 37, 68, 69, 70 }, order { 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 19, bottom 22, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 18, bottom 20, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 17, top 21, bottom 19, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 3, bottom 20, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 18, bottom 32, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 25, bottom 30, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 26, bottom 4, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 7, top 28, bottom 23, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 24, bottom 27, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 29, bottom 26, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 10, top 25, bottom 33, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 11, top 31, bottom 27, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 6, top 12, bottom 23, below 50, parity any, type tetrahedral }, tetrahedral { center 31, above 4, top 29, bottom 34, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 6, top 28, bottom 35, below 54, parity clockwise, 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, 70, 71, 72 }, conformers { { x { { 4416, 10, -4 }, { -29071, 10, -4 }, { 24551, 10, -4 }, { -40277, 10, -4 }, { -16859, 10, -4 }, { 48843, 10, -4 }, { 37264, 10, -4 }, { -53307, 10, -4 }, { -76912, 10, -4 }, { 63117, 10, -4 }, { -64633, 10, -4 }, { 49604, 10, -4 }, { -5871, 10, -4 }, { -3996, 10, -3 }, { 71336, 10, -4 }, { 25502, 10, -4 }, { 11924, 10, -4 }, { -16859, 10, -4 }, { -9607, 10, -4 }, { 4638, 10, -4 }, { 12036, 10, -4 }, { -8176, 10, -4 }, { 34459, 10, -4 }, { -40376, 10, -4 }, { 44437, 10, -4 }, { -52978, 10, -4 }, { -65528, 10, -4 }, { 52652, 10, -4 }, { -64503, 10, -4 }, { 4144, 10, -3 }, { -5142, 10, -3 }, { -1456, 10, -3 }, { 58843, 10, -4 }, { -49403, 10, -4 }, { 65975, 10, -4 }, { 21744, 10, -4 }, { 27519, 10, -4 }, { -18641, 10, -4 }, { -957, 10, -3 }, { 4162, 10, -4 }, { 13576, 10, -4 }, { -6389, 10, -4 }, { 29736, 10, -4 }, { -39743, 10, -4 }, { 51165, 10, -4 }, { -52709, 10, -4 }, { -66963, 10, -4 }, { 46297, 10, -4 }, { -73192, 10, -4 }, { 34048, 10, -4 }, { -51294, 10, -4 }, { -15945, 10, -4 }, { -24197, 10, -4 }, { 66215, 10, -4 }, { 10066, 10, -4 }, { -17259, 10, -4 }, { -45587, 10, -4 }, { -58725, 10, -4 }, { 58938, 10, -4 }, { 74123, 10, -4 }, { 32211, 10, -4 }, { -53479, 10, -4 }, { -84718, 10, -4 }, { 688, 10, -2 }, { -56231, 10, -4 }, { 50356, 10, -4 }, { -10113, 10, -4 }, { 19991, 10, -4 }, { 3621, 10, -3 }, { 30699, 10, -4 }, { -38855, 10, -4 }, { 75764, 10, -4 } }, y { { -16034, 10, -4 }, { -808, 10, -3 }, { -4339, 10, -4 }, { 712, 10, -3 }, { 17797, 10, -4 }, { 5139, 10, -4 }, { -22091, 10, -4 }, { -22486, 10, -4 }, { -6069, 10, -4 }, { -8726, 10, -4 }, { 1849, 10, -3 }, { -15462, 10, -4 }, { -4148, 10, -3 }, { 23073, 10, -4 }, { 20584, 10, -4 }, { 25212, 10, -4 }, { 17162, 10, -4 }, { -6009, 10, -4 }, { 5819, 10, -4 }, { 7326, 10, -4 }, { -6097, 10, -4 }, { -18606, 10, -4 }, { -13245, 10, -4 }, { -6158, 10, -4 }, { -16898, 10, -4 }, { -8687, 10, -4 }, { -5308, 10, -4 }, { -4679, 10, -4 }, { 8641, 10, -4 }, { -6183, 10, -4 }, { 9866, 10, -4 }, { -30333, 10, -4 }, { 1957, 10, -4 }, { 23837, 10, -4 }, { 14959, 10, -4 }, { 25253, 10, -4 }, { 34734, 10, -4 }, { -356, 10, -3 }, { 4692, 10, -4 }, { 11042, 10, -4 }, { -9302, 10, -4 }, { -217, 10, -2 }, { -22581, 10, -4 }, { -13382, 10, -4 }, { -24849, 10, -4 }, { -3008, 10, -4 }, { -12788, 10, -4 }, { 2371, 10, -4 }, { 10607, 10, -4 }, { -2287, 10, -4 }, { 2544, 10, -4 }, { -27995, 10, -4 }, { -3306, 10, -3 }, { -4687, 10, -4 }, { 17712, 10, -4 }, { 18861, 10, -4 }, { 30809, 10, -4 }, { 27732, 10, -4 }, { 22203, 10, -4 }, { 13246, 10, -4 }, { -29807, 10, -4 }, { -27762, 10, -4 }, { -3781, 10, -4 }, { -15008, 10, -4 }, { 17929, 10, -4 }, { -12247, 10, -4 }, { -48808, 10, -4 }, { 42159, 10, -4 }, { 39834, 10, -4 }, { 29231, 10, -4 }, { 32068, 10, -4 }, { 28869, 10, -4 } }, z { { -3385, 10, -4 }, { 9384, 10, -4 }, { -3181, 10, -4 }, { -4338, 10, -4 }, { 594, 10, -3 }, { 8902, 10, -4 }, { -20186, 10, -4 }, { 12835, 10, -4 }, { 9686, 10, -4 }, { -21964, 10, -4 }, { 5325, 10, -4 }, { 20656, 10, -4 }, { -3638, 10, -4 }, { -292, 10, -2 }, { 7414, 10, -4 }, { -5991, 10, -4 }, { 11114, 10, -4 }, { 2339, 10, -4 }, { 8796, 10, -4 }, { 3373, 10, -4 }, { 3449, 10, -4 }, { 286, 10, -3 }, { 1982, 10, -4 }, { 886, 10, -4 }, { -9022, 10, -4 }, { 9191, 10, -4 }, { 1149, 10, -4 }, { -13176, 10, -4 }, { -5029, 10, -4 }, { 13593, 10, -4 }, { -12919, 10, -4 }, { -4515, 10, -4 }, { -812, 10, -4 }, { -18671, 10, -4 }, { -442, 10, -3 }, { 5703, 10, -4 }, { 15868, 10, -4 }, { -8237, 10, -4 }, { 19708, 10, -4 }, { -6955, 10, -4 }, { 13849, 10, -4 }, { 13247, 10, -4 }, { 5341, 10, -4 }, { -7366, 10, -4 }, { -5578, 10, -4 }, { 18561, 10, -4 }, { -6749, 10, -4 }, { -18664, 10, -4 }, { -11399, 10, -4 }, { 20665, 10, -4 }, { -21103, 10, -4 }, { -15123, 10, -4 }, { -112, 10, -4 }, { 3893, 10, -4 }, { 2109, 10, -3 }, { -3718, 10, -4 }, { -1114, 10, -3 }, { -22879, 10, -4 }, { -8658, 10, -4 }, { -11519, 10, -4 }, { -17103, 10, -4 }, { 4668, 10, -4 }, { 4358, 10, -4 }, { -17191, 10, -4 }, { 10179, 10, -4 }, { 298, 10, -2 }, { -8419, 10, -4 }, { 1865, 10, -3 }, { 11621, 10, -4 }, { 2477, 10, -3 }, { -32725, 10, -4 }, { 4905, 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 "043FEC8500000001" }, { 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 { 101064, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 15248, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10816530 90 18338524144474283988", "12107698 1 17167865279195391541", "12403259 415 18408035226336963609", "13533116 47 17275106132904223888", "13782708 43 18408886270049316107", "14040221 97 18194683898719884028", "14840074 17 17060337409642924765", "15183329 4 17676211255855748757", "15419008 47 18334576850153897749", "18608769 82 18261110815837108953", "19319366 153 17894623743525260146", "21033648 29 18337941372550271105", "21859007 373 18261660519937868349", "23559900 14 18059855120957112474", "23569943 247 16843899550690964630", "23576562 1 18265615562352513085", "24771750 20 17978802533967721828", "3178227 256 18411428306324875035", "350125 39 18410573985489574729", "3633792 109 18202287996171269649", "394071 54 17917430964785633576", "59755656 215 18412260666591853224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66255, 10, -2 }, { 1916, 10, -2 }, { 344, 10, -2 }, { 169, 10, -2 }, { 677, 10, -2 }, { 11, 10, -2 }, { -77, 10, -2 }, { -381, 10, -2 }, { -185, 10, -2 }, { -63, 10, -2 }, { -17, 10, -2 }, { -33, 10, -2 }, { -44, 10, -2 }, { 312, 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 { 1366248, 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 { 3703, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 23, 25, 20, 21, 22, 26, 19, 9, 13, 12, 16, 4, 5, 8, 17, 24, 7, 11, 10, 15, 27, 18, 2, 6, 3 } } } } }, 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 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.57", "17 -0.73", "18 0.28", "19 0.28", "2 -0.56", "20 0.3", "21 0.56", "22 0.28", "23 0.28", "24 0.56", "25 0.28", "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 0.28", "34 0.28", "35 0.28", "36 0.57", "37 0.06", "4 -0.56", "5 -0.68", "55 0.37", "56 0.4", "6 -0.56", "61 0.4", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "67 0.4", "7 -0.68", "71 0.4", "72 0.4", "8 -0.68", "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 { 126, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 18 19 20 21 22 rings", "6 4 24 26 27 29 31 rings", "6 6 23 25 28 30 33 rings" } } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }