PC-Compounds ::= { { id { id cid 70733432 }, 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 }, element { 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 5, 9, 11, 14, 20, 22, 18, 23, 24, 6, 10, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 32, 33, 12, 13, 14, 16, 34, 17, 35, 19, 16, 17, 18, 36, 37, 38, 39, 21, 40, 21, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { 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, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 10, below 25, 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 }, conformers { { x { { 24146, 10, -4 }, { 14788, 10, -4 }, { 32749, 10, -4 }, { -51743, 10, -4 }, { 4625, 10, -4 }, { 6268, 10, -4 }, { 6527, 10, -4 }, { 16835, 10, -4 }, { 14741, 10, -4 }, { -9302, 10, -4 }, { 23946, 10, -4 }, { -1993, 10, -3 }, { -11389, 10, -4 }, { 34209, 10, -4 }, { -34731, 10, -4 }, { -32645, 10, -4 }, { -24101, 10, -4 }, { -48316, 10, -4 }, { 46779, 10, -4 }, { 44199, 10, -4 }, { 53098, 10, -4 }, { 21006, 10, -4 }, { -66253, 10, -4 }, { -45505, 10, -4 }, { 6939, 10, -4 }, { 15898, 10, -4 }, { -1353, 10, -4 }, { -3279, 10, -4 }, { 8964, 10, -4 }, { 26901, 10, -4 }, { 16213, 10, -4 }, { 22418, 10, -4 }, { 5065, 10, -4 }, { -18939, 10, -4 }, { -3255, 10, -4 }, { -40858, 10, -4 }, { -25583, 10, -4 }, { -49425, 10, -4 }, { -55378, 10, -4 }, { 50967, 10, -4 }, { 45114, 10, -4 }, { 63049, 10, -4 }, { 1268, 10, -3 }, { 18849, 10, -4 }, { 22883, 10, -4 }, { -70902, 10, -4 }, { -68857, 10, -4 }, { -70753, 10, -4 }, { -34581, 10, -4 }, { -48651, 10, -4 }, { -48105, 10, -4 } }, y { { 957, 10, -4 }, { 8264, 10, -4 }, { -19979, 10, -4 }, { -11514, 10, -4 }, { 16868, 10, -4 }, { 31301, 10, -4 }, { 32183, 10, -4 }, { 22598, 10, -4 }, { 8407, 10, -4 }, { 10623, 10, -4 }, { 1198, 10, -4 }, { 17791, 10, -4 }, { -2256, 10, -4 }, { -6812, 10, -4 }, { -796, 10, -4 }, { 12082, 10, -4 }, { -7965, 10, -4 }, { -6914, 10, -4 }, { -277, 10, -3 }, { -24406, 10, -4 }, { -13901, 10, -4 }, { -28105, 10, -4 }, { -12397, 10, -4 }, { -24456, 10, -4 }, { 17381, 10, -4 }, { 35137, 10, -4 }, { 38006, 10, -4 }, { 29952, 10, -4 }, { 42441, 10, -4 }, { 26017, 10, -4 }, { 22727, 10, -4 }, { 1857, 10, -4 }, { 4491, 10, -4 }, { 27906, 10, -4 }, { -7967, 10, -4 }, { 17786, 10, -4 }, { -18006, 10, -4 }, { -14936, 10, -4 }, { 868, 10, -4 }, { 7108, 10, -4 }, { -34583, 10, -4 }, { -14232, 10, -4 }, { -23791, 10, -4 }, { -28124, 10, -4 }, { -38319, 10, -4 }, { -2572, 10, -4 }, { -1565, 10, -3 }, { -19402, 10, -4 }, { -23769, 10, -4 }, { -32178, 10, -4 }, { -27894, 10, -4 } }, z { { -2144, 10, -3 }, { -1246, 10, -4 }, { 113, 10, -3 }, { 8044, 10, -4 }, { -7778, 10, -4 }, { -2541, 10, -4 }, { 12746, 10, -4 }, { 18641, 10, -4 }, { 13473, 10, -4 }, { -7169, 10, -4 }, { -9143, 10, -4 }, { -1671, 10, -4 }, { -12105, 10, -4 }, { -2375, 10, -4 }, { -605, 10, -3 }, { -1112, 10, -4 }, { -11546, 10, -4 }, { -5424, 10, -4 }, { 1548, 10, -4 }, { 7224, 10, -4 }, { 7622, 10, -4 }, { -117, 10, -3 }, { 9591, 10, -4 }, { 10751, 10, -4 }, { -18506, 10, -4 }, { -6202, 10, -4 }, { -6666, 10, -4 }, { 1705, 10, -3 }, { 15746, 10, -4 }, { 15926, 10, -4 }, { 29577, 10, -4 }, { 17633, 10, -4 }, { 16815, 10, -4 }, { 2068, 10, -4 }, { -16486, 10, -4 }, { 3149, 10, -4 }, { -15433, 10, -4 }, { -12853, 10, -4 }, { -8669, 10, -4 }, { 2, 10, -2 }, { 10776, 10, -4 }, { 11831, 10, -4 }, { 4446, 10, -4 }, { -11884, 10, -4 }, { 2237, 10, -4 }, { 8201, 10, -4 }, { 19726, 10, -4 }, { 2461, 10, -4 }, { 10538, 10, -4 }, { 3634, 10, -4 }, { 2083, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04374E7800000001" }, { 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 { 591903, 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 { 30447, 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 { "11796584 16 18042395833647964262", "12035758 1 18269254916007795762", "12553582 1 18201431467796294894", "12596602 18 16988559147541200187", "12633257 1 17346596417449303239", "12824470 246 18190457169320047968", "13103583 49 18201732734251233315", "13140716 1 18057039327502799751", "13402501 40 18259987084905315923", "13533116 47 18340491192282483515", "13583140 156 18341038662883477109", "13955234 65 18194122047402189401", "14251751 18 18113337509568265283", "14787075 74 18340474622235241350", "14950920 106 18056779813216334323", "15375462 189 18271794693204649222", "15475509 35 18335424625094814643", "15475509 84 17988934357666327081", "15927050 60 17764873880902563580", "17492 89 18121777232364795882", "20600515 1 18126570015992257156", "20626108 58 17894623713343663984", "21033648 29 15697716995904858395", "21344244 78 17203332238794497249", "21421861 104 17988930019200393497", "21521239 73 13623521334441517200", "21521721 280 18267590302690816920", "22907989 373 11533064939147495440", "23559900 14 18114739443155431837", "2838139 119 10375865255976513314", "314194 84 18341041990813536575", "316301 35 18262800808222367131", "329604 57 18261112959041802322", "3421961 26 18338234967914102361", "3737641 26 18057607560240017398", "392239 28 17986646295680650978", "439807 62 17603588517532204979", "5104073 3 18341890762350851152", "5486654 36 18409173177832225489", "7495541 125 18410575119033412311", "7808743 9 10303802186071177447", "7970288 3 18260267473387104507", "8863177 126 18263648527497994619", "9841814 1 18130514118692726844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4731, 10, -1 }, { 1167, 10, -2 }, { 339, 10, -2 }, { 145, 10, -2 }, { 1011, 10, -2 }, { 98, 10, -2 }, { -4, 10, -2 }, { -109, 10, -1 }, { -351, 10, -2 }, { -142, 10, -2 }, { -125, 10, -2 }, { -8, 10, -2 }, { 32, 10, -2 }, { 86, 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 { 997028, 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 { 2672, 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, 47, 114, 66, 93, 131, 52, 60, 101, 125, 97, 103, 88, 56, 115, 57, 35, 141, 139, 15, 113, 48, 92, 9, 2, 137, 109, 28, 119, 18, 67, 85, 94, 128, 148, 138, 75, 132, 122, 129, 3, 107, 58, 41, 59, 24, 31, 50, 82, 36, 98, 74, 99, 91, 25, 71, 110, 87, 19, 34, 144, 54, 73, 123, 136, 42, 104, 146, 68, 53, 17, 86, 4, 63, 89, 143, 55, 121, 106, 134, 5, 135, 100, 38, 49, 149, 84, 77, 29, 33, 102, 78, 130, 46, 95, 61, 51, 126, 11, 22, 108, 76, 145, 127, 20, 16, 133, 13, 32, 140, 45, 81, 12, 7, 39, 142, 105, 112, 30, 27, 124, 80, 90, 116, 14, 79, 10, 69, 43, 40, 65, 72, 70, 8, 44, 120, 117, 118, 83, 37, 23, 6, 62, 111, 147, 26, 21, 96, 64 } } } } }, 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 { "28", "1 -0.57", "10 -0.14", "11 0.71", "12 -0.15", "13 -0.15", "14 -0.24", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.66", "20 -0.3", "21 -0.15", "22 0.26", "23 0.27", "24 0.27", "3 0.05", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "5 0.44", "9 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 { 62, 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 { "6", "1 1 acceptor", "1 3 cation", "1 4 cation", "5 3 14 19 20 21 rings", "6 10 12 13 15 16 17 rings", "6 2 5 6 7 8 9 rings" } } }, count { heavy-atom 24, 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 1 } } }