PC-Compounds ::= { { id { id cid 67195178 }, 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, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35 }, aid2 { 10, 46, 16, 6, 9, 11, 11, 17, 15, 16, 22, 7, 10, 36, 8, 37, 38, 9, 39, 40, 41, 42, 43, 44, 12, 14, 45, 16, 18, 20, 21, 15, 19, 17, 47, 23, 24, 25, 28, 48, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 27, 58, 30, 31, 29, 33, 29, 34, 32, 59, 60, 35, 61, 62, 63, 64, 35, 65, 66, 67, 68, 69, 70, 71, 72 }, order { 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, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 36, 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 { { 55538, 10, -4 }, { -5215, 10, -4 }, { 47733, 10, -4 }, { 31272, 10, -4 }, { -5633, 10, -4 }, { 58679, 10, -4 }, { 69421, 10, -4 }, { 67401, 10, -4 }, { 52235, 10, -4 }, { 63677, 10, -4 }, { 34474, 10, -4 }, { 25243, 10, -4 }, { -26296, 10, -4 }, { 11863, 10, -4 }, { 8177, 10, -4 }, { -11475, 10, -4 }, { 18171, 10, -4 }, { -36149, 10, -4 }, { 2015, 10, -4 }, { -3026, 10, -3 }, { -27055, 10, -4 }, { -12755, 10, -4 }, { -44163, 10, -4 }, { -37094, 10, -4 }, { -431, 10, -3 }, { -53123, 10, -4 }, { -46054, 10, -4 }, { -1101, 10, -4 }, { -54068, 10, -4 }, { -13753, 10, -4 }, { -1229, 10, -4 }, { -10544, 10, -4 }, { -61689, 10, -4 }, { -47062, 10, -4 }, { -1687, 10, -3 }, { 55578, 10, -4 }, { 67413, 10, -4 }, { 79598, 10, -4 }, { 72112, 10, -4 }, { 71601, 10, -4 }, { 49679, 10, -4 }, { 48037, 10, -4 }, { 73928, 10, -4 }, { 63335, 10, -4 }, { 27932, 10, -4 }, { 58926, 10, -4 }, { 15987, 10, -4 }, { -28598, 10, -4 }, { -40828, 10, -4 }, { -24338, 10, -4 }, { -36409, 10, -4 }, { -26743, 10, -4 }, { -18861, 10, -4 }, { -19782, 10, -4 }, { -5554, 10, -4 }, { -17883, 10, -4 }, { -4379, 10, -3 }, { -30776, 10, -4 }, { 3837, 10, -4 }, { -6107, 10, -3 }, { -18793, 10, -4 }, { -7048, 10, -4 }, { -37, 10, -2 }, { 9338, 10, -4 }, { -12948, 10, -4 }, { -70515, 10, -4 }, { -56155, 10, -4 }, { -65033, 10, -4 }, { -4912, 10, -3 }, { -37697, 10, -4 }, { -55097, 10, -4 }, { -24226, 10, -4 } }, y { { 24477, 10, -4 }, { 23247, 10, -4 }, { -2611, 10, -4 }, { 1402, 10, -3 }, { 1156, 10, -3 }, { 6784, 10, -4 }, { -2166, 10, -4 }, { -15574, 10, -4 }, { -16527, 10, -4 }, { 13248, 10, -4 }, { 902, 10, -4 }, { -9391, 10, -4 }, { 24292, 10, -4 }, { -6006, 10, -4 }, { 7382, 10, -4 }, { 19655, 10, -4 }, { 16924, 10, -4 }, { 12554, 10, -4 }, { -16605, 10, -4 }, { 32177, 10, -4 }, { 34544, 10, -4 }, { 7121, 10, -4 }, { 10944, 10, -4 }, { 35, 10, -2 }, { -21607, 10, -4 }, { 28, 10, -3 }, { -7167, 10, -4 }, { -218, 10, -2 }, { -8776, 10, -4 }, { -31805, 10, -4 }, { -16283, 10, -4 }, { -31999, 10, -4 }, { -1445, 10, -4 }, { -16851, 10, -4 }, { -37002, 10, -4 }, { 14433, 10, -4 }, { -3256, 10, -4 }, { 1682, 10, -4 }, { -15483, 10, -4 }, { -23929, 10, -4 }, { -22335, 10, -4 }, { -21374, 10, -4 }, { 169, 10, -2 }, { 6366, 10, -4 }, { -19884, 10, -4 }, { 28455, 10, -4 }, { 27544, 10, -4 }, { 26518, 10, -4 }, { 35121, 10, -4 }, { 41371, 10, -4 }, { 40268, 10, -4 }, { 30714, 10, -4 }, { 418, 10, -2 }, { -816, 10, -4 }, { 3457, 10, -4 }, { 15179, 10, -4 }, { 17831, 10, -4 }, { 4526, 10, -4 }, { -18167, 10, -4 }, { -17079, 10, -4 }, { -35815, 10, -4 }, { -21401, 10, -4 }, { -5646, 10, -4 }, { -17755, 10, -4 }, { -36066, 10, -4 }, { 4991, 10, -4 }, { 1109, 10, -4 }, { -11818, 10, -4 }, { -26962, 10, -4 }, { -17356, 10, -4 }, { -13864, 10, -4 }, { -44938, 10, -4 } }, z { { -11576, 10, -4 }, { 14707, 10, -4 }, { 1448, 10, -4 }, { -907, 10, -4 }, { -5318, 10, -4 }, { 4213, 10, -4 }, { 10566, 10, -4 }, { 3705, 10, -4 }, { 2296, 10, -4 }, { -8699, 10, -4 }, { -233, 10, -4 }, { -1125, 10, -4 }, { 306, 10, -3 }, { -2817, 10, -4 }, { -3555, 10, -4 }, { 4634, 10, -4 }, { -2554, 10, -4 }, { 2262, 10, -4 }, { -3777, 10, -4 }, { 15871, 10, -4 }, { -8508, 10, -4 }, { -17374, 10, -4 }, { -9039, 10, -4 }, { 1283, 10, -3 }, { 7602, 10, -4 }, { -9774, 10, -4 }, { 12097, 10, -4 }, { -16341, 10, -4 }, { 794, 10, -4 }, { 6419, 10, -4 }, { 21231, 10, -4 }, { -17526, 10, -4 }, { -21862, 10, -4 }, { 23395, 10, -4 }, { -6145, 10, -4 }, { 11441, 10, -4 }, { 213, 10, -2 }, { 9437, 10, -4 }, { -6197, 10, -4 }, { 9376, 10, -4 }, { -6634, 10, -4 }, { 11193, 10, -4 }, { -751, 10, -3 }, { -17211, 10, -4 }, { -544, 10, -4 }, { -19777, 10, -4 }, { -316, 10, -3 }, { 25108, 10, -4 }, { 1566, 10, -3 }, { 16797, 10, -4 }, { -7901, 10, -4 }, { -18661, 10, -4 }, { -7694, 10, -4 }, { -14823, 10, -4 }, { -24753, 10, -4 }, { -22395, 10, -4 }, { -17408, 10, -4 }, { 21612, 10, -4 }, { -25323, 10, -4 }, { 25, 10, -3 }, { 15173, 10, -4 }, { 28978, 10, -4 }, { 21914, 10, -4 }, { 23685, 10, -4 }, { -27304, 10, -4 }, { -21162, 10, -4 }, { -30963, 10, -4 }, { -22952, 10, -4 }, { 19719, 10, -4 }, { 29054, 10, -4 }, { 302, 10, -2 }, { -7067, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0401512A00000001" }, { 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 { 1532484, 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 { 45671, 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 { "10119406 146 18341622456466978654", "11007060 377 18334019384931365672", "11135926 11 18335694980717304213", "11488393 25 17629772166612846647", "11513181 2 17986111812333072551", "11578080 2 17273119435662622706", "11607047 403 14972023104208783389", "12156800 1 16330412541811892883", "12788726 201 18131636677183545856", "131258 38 17032200065507324811", "13140716 1 18197219371651651554", "14068700 675 17988633121687446481", "14787075 74 18272367564121385777", "14790565 3 18338799997001031588", "14856354 85 17989203780520939847", "15183329 4 18272370880326749150", "15328829 1 17896055389489867204", "17492 54 18340196471399759087", "17980427 23 18041857133354839909", "19958102 18 18060143128532302830", "20197701 30 18338793395335311790", "20775438 99 15828551509964327967", "21796203 349 18050883140640278273", "23559900 14 18187080710977645449", "23569943 247 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1494173, 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 { 3847, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 39, 19, 54, 64, 63, 51, 14, 60, 26, 49, 34, 31, 71, 16, 48, 73, 47, 69, 20, 68, 50, 57, 65, 36, 52, 3, 40, 58, 42, 62, 29, 55, 9, 53, 37, 32, 74, 22, 67, 59, 4, 11, 33, 13, 27, 30, 70, 8, 61, 72, 18, 45, 43, 10, 56, 28, 46, 41, 66, 35, 38, 6, 23, 15, 21, 17, 24, 12, 75, 5, 2, 25, 7 } } } } }, 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 { "39", "1 -0.68", "10 0.28", "11 0.41", "12 -0.15", "13 0.2", "15 0.12", "16 0.57", "17 0.16", "18 -0.14", "2 -0.57", "22 0.3", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "31 0.14", "32 -0.15", "33 0.14", "34 0.14", "35 -0.15", "4 -0.62", "45 0.15", "46 0.4", "47 0.15", "5 -0.48", "57 0.15", "58 0.15", "59 0.15", "6 0.37", "60 0.15", "61 0.15", "65 0.15", "72 0.15", "9 0.37" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "3 13 20 21 hydrophobe", "3 3 4 11 cation", "5 3 6 7 8 9 rings", "6 18 23 24 26 27 29 rings", "6 19 25 28 30 32 35 rings", "6 4 11 12 14 15 17 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }