PC-Compounds ::= { { id { id cid 70154645 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 11, 19, 7, 10, 11, 19, 24, 48, 31, 34, 12, 13, 10, 14, 36, 37, 11, 15, 38, 39, 17, 40, 18, 41, 20, 22, 21, 23, 17, 18, 19, 42, 43, 25, 44, 26, 45, 27, 46, 28, 47, 31, 49, 50, 29, 51, 30, 52, 29, 53, 30, 54, 55, 56, 32, 33, 57, 35, 58, 35, 59, 60 }, order { double, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, 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 { { 26092, 10, -4 }, { 13937, 10, -4 }, { -41009, 10, -4 }, { 17843, 10, -4 }, { -45166, 10, -4 }, { -72883, 10, -4 }, { 3925, 10, -4 }, { 40808, 10, -4 }, { 33535, 10, -4 }, { 27702, 10, -4 }, { 20893, 10, -4 }, { 272, 10, -4 }, { -5828, 10, -4 }, { 47515, 10, -4 }, { 32487, 10, -4 }, { -22891, 10, -4 }, { -13137, 10, -4 }, { -19236, 10, -4 }, { -36869, 10, -4 }, { 44696, 10, -4 }, { 27355, 10, -4 }, { 56532, 10, -4 }, { 36643, 10, -4 }, { -59206, 10, -4 }, { 50892, 10, -4 }, { 26378, 10, -4 }, { 62731, 10, -4 }, { 35667, 10, -4 }, { 5991, 10, -3 }, { 30535, 10, -4 }, { -67802, 10, -4 }, { -70086, 10, -4 }, { -781, 10, -2 }, { -80625, 10, -4 }, { -83511, 10, -4 }, { 47708, 10, -4 }, { 39246, 10, -4 }, { 41977, 10, -4 }, { 35676, 10, -4 }, { 7536, 10, -4 }, { -3339, 10, -4 }, { -15781, 10, -4 }, { -26521, 10, -4 }, { 37669, 10, -4 }, { 24061, 10, -4 }, { 58801, 10, -4 }, { 40638, 10, -4 }, { -41308, 10, -4 }, { -61917, 10, -4 }, { -60763, 10, -4 }, { 48691, 10, -4 }, { 22374, 10, -4 }, { 69747, 10, -4 }, { 38897, 10, -4 }, { 64733, 10, -4 }, { 29771, 10, -4 }, { -65818, 10, -4 }, { -80127, 10, -4 }, { -84598, 10, -4 }, { -89785, 10, -4 } }, y { { -17316, 10, -4 }, { 18239, 10, -4 }, { -25598, 10, -4 }, { -131, 10, -4 }, { -6512, 10, -4 }, { -12443, 10, -4 }, { -3929, 10, -4 }, { -8696, 10, -4 }, { 18992, 10, -4 }, { -9219, 10, -4 }, { 1248, 10, -3 }, { -17371, 10, -4 }, { 5859, 10, -4 }, { -22194, 10, -4 }, { 34034, 10, -4 }, { -11237, 10, -4 }, { -21025, 10, -4 }, { 2205, 10, -4 }, { -15059, 10, -4 }, { -31023, 10, -4 }, { 40697, 10, -4 }, { -25854, 10, -4 }, { 41287, 10, -4 }, { -9048, 10, -4 }, { -43513, 10, -4 }, { 54611, 10, -4 }, { -38343, 10, -4 }, { 55202, 10, -4 }, { -47171, 10, -4 }, { 61863, 10, -4 }, { -3518, 10, -4 }, { 10135, 10, -4 }, { 14936, 10, -4 }, { -7406, 10, -4 }, { 6064, 10, -4 }, { -1903, 10, -4 }, { -5164, 10, -4 }, { 16385, 10, -4 }, { 15621, 10, -4 }, { -25241, 10, -4 }, { 16396, 10, -4 }, { -3155, 10, -3 }, { 10166, 10, -4 }, { -28294, 10, -4 }, { 35153, 10, -4 }, { -19082, 10, -4 }, { 36222, 10, -4 }, { 1723, 10, -4 }, { -4512, 10, -4 }, { -19858, 10, -4 }, { -50391, 10, -4 }, { 59799, 10, -4 }, { -41196, 10, -4 }, { 60849, 10, -4 }, { -56897, 10, -4 }, { 72697, 10, -4 }, { 16972, 10, -4 }, { 25572, 10, -4 }, { -14735, 10, -4 }, { 9583, 10, -4 } }, z { { 14238, 10, -4 }, { -13279, 10, -4 }, { 384, 10, -4 }, { 673, 10, -4 }, { 1288, 10, -3 }, { -4594, 10, -4 }, { 1921, 10, -4 }, { -2655, 10, -4 }, { 56, 10, -3 }, { 5076, 10, -4 }, { -4879, 10, -4 }, { 1205, 10, -4 }, { 3824, 10, -4 }, { -3118, 10, -4 }, { 514, 10, -4 }, { 4297, 10, -4 }, { 2393, 10, -4 }, { 5011, 10, -4 }, { 553, 10, -3 }, { -13542, 10, -4 }, { 11642, 10, -4 }, { 6875, 10, -4 }, { -10652, 10, -4 }, { 15196, 10, -4 }, { -13972, 10, -4 }, { 11603, 10, -4 }, { 6445, 10, -4 }, { -10692, 10, -4 }, { -3978, 10, -4 }, { 436, 10, -4 }, { 4199, 10, -4 }, { 3586, 10, -4 }, { -6711, 10, -4 }, { -14465, 10, -4 }, { -1595, 10, -3 }, { 243, 10, -3 }, { -12906, 10, -4 }, { -5887, 10, -4 }, { 1076, 10, -3 }, { -612, 10, -4 }, { 4715, 10, -4 }, { 1776, 10, -4 }, { 6234, 10, -4 }, { -21371, 10, -4 }, { 2039, 10, -3 }, { 15066, 10, -4 }, { -19398, 10, -4 }, { 17371, 10, -4 }, { 24793, 10, -4 }, { 1612, 10, -3 }, { -22083, 10, -4 }, { 20264, 10, -4 }, { 14229, 10, -4 }, { -19389, 10, -4 }, { -4312, 10, -4 }, { 405, 10, -4 }, { 10846, 10, -4 }, { -7535, 10, -4 }, { -21409, 10, -4 }, { -24058, 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 "042E799500000001" }, { 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 { 1161917, 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 { 45674, 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 { "10050765 1 18265334083224129763", "10411042 1 18266181635085125266", "10554248 39 18339634629532063207", "10721379 63 18268448969747832972", "11115154 58 18262526875170908520", "11297010 23 18341053037870427004", "11331351 85 18129092330114790098", "11386260 185 18411697673192347773", "11411753 3 17968668232663214411", "11765517 15 17986933328149656056", "12013929 29 18342186561977956217", "12166972 35 18272652307710380779", "12440610 7 17753337757201231819", "12677640 9 18124317099592900945", "12758862 56 18334294219646589834", "12857493 111 18339643309297341669", "13008946 170 18129933602571076032", "13248334 5 18410857707356393888", "13878862 14 18336530716554563197", "14068700 686 17760375787081018162", "14400156 350 18264763441216402772", "15198563 99 18050579447887045598", "15347591 1 18337673143901950347", "15400415 2 17763752382858242696", "15439362 3 18191589851328274172", "19302320 297 18053409633973219977", "20058555 10 18264487472540720317", "20238998 120 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-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 { 1492696, 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 { 3715, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 35, 12, 22, 50, 39, 49, 18, 45, 51, 24, 48, 58, 37, 53, 16, 56, 32, 9, 41, 34, 47, 23, 20, 30, 57, 6, 52, 54, 10, 36, 15, 7, 43, 44, 19, 38, 28, 11, 31, 14, 17, 5, 29, 21, 55, 25, 26, 3, 13, 42, 27, 8, 33, 4, 2, 40 } } } } }, 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 { "54", "1 -0.57", "10 0.57", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.14", "16 0.09", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.44", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.17", "32 -0.15", "33 -0.15", "34 0.16", "35 -0.15", "4 -0.24", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "7 0.12", "8 0.2", "9 0.2" } }, { 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 { 11, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 14 20 22 25 27 29 rings", "6 15 21 23 26 28 30 rings", "6 6 31 32 33 34 35 rings", "6 7 12 13 16 17 18 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }