PC-Compounds ::= { { id { id cid 72674951 }, 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 }, element { f, o, o, 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, 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, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 36 }, aid2 { 35, 20, 56, 21, 22, 28, 36, 10, 15, 21, 16, 17, 22, 14, 19, 48, 10, 11, 12, 13, 37, 38, 14, 18, 16, 39, 40, 17, 41, 42, 15, 20, 43, 44, 45, 46, 47, 19, 23, 24, 49, 50, 27, 25, 26, 51, 28, 52, 29, 53, 54, 28, 55, 30, 31, 32, 57, 58, 33, 59, 34, 60, 61, 62, 63, 35, 64, 35, 65, 66, 67, 68 }, order { single, single, single, double, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 20, below 43, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -71317, 10, -4 }, { -36373, 10, -4 }, { -16643, 10, -4 }, { 55321, 10, -4 }, { 17854, 10, -4 }, { -14884, 10, -4 }, { 3271, 10, -3 }, { -12186, 10, -4 }, { 9471, 10, -4 }, { -1591, 10, -4 }, { 3668, 10, -4 }, { 21778, 10, -4 }, { 13695, 10, -4 }, { -9931, 10, -4 }, { -20804, 10, -4 }, { 29058, 10, -4 }, { 2147, 10, -3 }, { 9819, 10, -4 }, { -34, 10, -3 }, { -27197, 10, -4 }, { -2118, 10, -3 }, { 46026, 10, -4 }, { 22967, 10, -4 }, { 2029, 10, -4 }, { 48944, 10, -4 }, { 25487, 10, -4 }, { -3432, 10, -3 }, { 15158, 10, -4 }, { 63789, 10, -4 }, { -35218, 10, -4 }, { -45921, 10, -4 }, { 67265, 10, -4 }, { -47713, 10, -4 }, { -58418, 10, -4 }, { -59314, 10, -4 }, { 6839, 10, -4 }, { 1153, 10, -4 }, { -2738, 10, -4 }, { 18788, 10, -4 }, { 29033, 10, -4 }, { 20098, 10, -4 }, { 4933, 10, -4 }, { -28425, 10, -4 }, { 37955, 10, -4 }, { 22789, 10, -4 }, { 15089, 10, -4 }, { 24754, 10, -4 }, { -21255, 10, -4 }, { -1978, 10, -3 }, { -32772, 10, -4 }, { 31221, 10, -4 }, { -6455, 10, -4 }, { 43274, 10, -4 }, { 45819, 10, -4 }, { 35655, 10, -4 }, { -40365, 10, -4 }, { 69514, 10, -4 }, { 6719, 10, -3 }, { -26239, 10, -4 }, { -4534, 10, -3 }, { 62092, 10, -4 }, { 78035, 10, -4 }, { 64416, 10, -4 }, { -48415, 10, -4 }, { -67451, 10, -4 }, { 10795, 10, -4 }, { 2295, 10, -4 }, { -487, 10, -4 } }, y { { -15128, 10, -4 }, { 16943, 10, -4 }, { -33068, 10, -4 }, { -22552, 10, -4 }, { 61885, 10, -4 }, { -10301, 10, -4 }, { -21109, 10, -4 }, { 26152, 10, -4 }, { -3241, 10, -4 }, { -11806, 10, -4 }, { 10572, 10, -4 }, { -2485, 10, -4 }, { -9887, 10, -4 }, { 13046, 10, -4 }, { 3335, 10, -4 }, { -15859, 10, -4 }, { -22937, 10, -4 }, { 22757, 10, -4 }, { 32312, 10, -4 }, { 6285, 10, -4 }, { -21637, 10, -4 }, { -24182, 10, -4 }, { 2669, 10, -3 }, { 45513, 10, -4 }, { -29811, 10, -4 }, { 39853, 10, -4 }, { -19925, 10, -4 }, { 49128, 10, -4 }, { -32635, 10, -4 }, { -1712, 10, -3 }, { -21109, 10, -4 }, { -38938, 10, -4 }, { -15496, 10, -4 }, { -19483, 10, -4 }, { -16677, 10, -4 }, { 70916, 10, -4 }, { -2238, 10, -3 }, { -8577, 10, -4 }, { 1102, 10, -4 }, { 4794, 10, -4 }, { -2951, 10, -4 }, { -11722, 10, -4 }, { 4163, 10, -4 }, { -14525, 10, -4 }, { -23347, 10, -4 }, { -30814, 10, -4 }, { -26461, 10, -4 }, { 30614, 10, -4 }, { 9057, 10, -4 }, { -2392, 10, -4 }, { 19649, 10, -4 }, { 52217, 10, -4 }, { -39095, 10, -4 }, { -22572, 10, -4 }, { 42765, 10, -4 }, { 18616, 10, -4 }, { -23341, 10, -4 }, { -3939, 10, -3 }, { -1617, 10, -3 }, { -23309, 10, -4 }, { -48499, 10, -4 }, { -40774, 10, -4 }, { -32347, 10, -4 }, { -1331, 10, -3 }, { -20406, 10, -4 }, { 80593, 10, -4 }, { 72487, 10, -4 }, { 67783, 10, -4 } }, z { { -19992, 10, -4 }, { 21531, 10, -4 }, { 3997, 10, -4 }, { 11147, 10, -4 }, { -1114, 10, -3 }, { 9266, 10, -4 }, { 5992, 10, -4 }, { 3197, 10, -4 }, { 835, 10, -3 }, { 15498, 10, -4 }, { 5534, 10, -4 }, { 17797, 10, -4 }, { -5052, 10, -4 }, { 6297, 10, -4 }, { 9549, 10, -4 }, { 1915, 10, -3 }, { -3246, 10, -4 }, { 1096, 10, -4 }, { -74, 10, -4 }, { 23116, 10, -4 }, { 3984, 10, -4 }, { 3201, 10, -4 }, { -2251, 10, -4 }, { -4098, 10, -4 }, { -1048, 10, -3 }, { -6305, 10, -4 }, { -2298, 10, -4 }, { -7163, 10, -4 }, { -12003, 10, -4 }, { -15933, 10, -4 }, { 5356, 10, -4 }, { -25416, 10, -4 }, { -21912, 10, -4 }, { -622, 10, -4 }, { -14257, 10, -4 }, { -11817, 10, -4 }, { 15906, 10, -4 }, { 25931, 10, -4 }, { 27728, 10, -4 }, { 14039, 10, -4 }, { -10671, 10, -4 }, { -11397, 10, -4 }, { 1733, 10, -4 }, { 2539, 10, -3 }, { 24111, 10, -4 }, { 899, 10, -4 }, { -13039, 10, -4 }, { 3024, 10, -4 }, { 3069, 10, -3 }, { 2679, 10, -3 }, { -1846, 10, -4 }, { -4693, 10, -4 }, { -11781, 10, -4 }, { -18085, 10, -4 }, { -8827, 10, -4 }, { 30237, 10, -4 }, { -10899, 10, -4 }, { -4051, 10, -4 }, { -21985, 10, -4 }, { 15984, 10, -4 }, { -26699, 10, -4 }, { -26076, 10, -4 }, { -33678, 10, -4 }, { -32526, 10, -4 }, { 5335, 10, -4 }, { -15074, 10, -4 }, { -1975, 10, -4 }, { -19332, 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 "0454EE8700000001" }, { 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 { 964043, 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 { 66148, 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 { "10369192 42 17176019468091463397", "10675989 125 18048598415296740189", "10815517 723 18127412255300441513", "11093857 51 17910106151412524312", "11135926 11 18122066674315456177", "11297010 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1509232, 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 { 3823, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 90, 52, 17, 49, 20, 44, 66, 79, 25, 98, 100, 93, 81, 92, 76, 85, 13, 38, 22, 59, 70, 94, 97, 102, 7, 4, 18, 46, 84, 105, 88, 3, 10, 15, 72, 5, 37, 62, 95, 8, 16, 14, 39, 36, 91, 30, 57, 101, 61, 89, 96, 31, 99, 48, 40, 50, 65, 68, 75, 41, 67, 19, 53, 73, 33, 32, 63, 2, 56, 42, 27, 69, 58, 55, 54, 28, 77, 23, 82, 87, 80, 34, 86, 51, 21, 104, 24, 64, 74, 9, 43, 83, 78, 29, 11, 45, 71, 12, 35, 26, 103, 6, 60, 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Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 8 donor", "5 8 11 14 18 19 rings", "6 18 19 23 24 26 28 rings", "6 27 30 31 33 34 35 rings", "6 6 9 10 11 14 15 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 36, 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 } } }