PC-Compounds ::= { { id { id cid 53070923 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 28, 28 }, aid2 { 4, 5, 8, 17, 17, 23, 16, 25, 28, 26, 28, 13, 14, 16, 18, 40, 11, 12, 15, 16, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 37, 38, 39, 20, 19, 41, 42, 22, 24, 21, 43, 23, 44, 25, 45, 46, 27, 47, 26, 27, 48, 49, 50 }, order { double, double, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3498, 10, -3 }, { 10502, 10, -4 }, { 5151, 10, -4 }, { 45619, 10, -4 }, { 36057, 10, -4 }, { -38179, 10, -4 }, { -45571, 10, -4 }, { 3109, 10, -3 }, { -4567, 10, -4 }, { 19324, 10, -4 }, { 18902, 10, -4 }, { 31013, 10, -4 }, { 19163, 10, -4 }, { 31063, 10, -4 }, { 21647, 10, -4 }, { 5965, 10, -4 }, { 2009, 10, -3 }, { -18234, 10, -4 }, { -25571, 10, -4 }, { 14419, 10, -4 }, { 204, 10, -3 }, { -28076, 10, -4 }, { -1278, 10, -4 }, { -29882, 10, -4 }, { -3487, 10, -3 }, { -3909, 10, -3 }, { -36747, 10, -4 }, { -44959, 10, -4 }, { 10158, 10, -4 }, { 2767, 10, -3 }, { 4054, 10, -3 }, { 30817, 10, -4 }, { 19649, 10, -4 }, { 9948, 10, -4 }, { 22395, 10, -4 }, { 4009, 10, -3 }, { 14627, 10, -4 }, { 20811, 10, -4 }, { 31667, 10, -4 }, { -2997, 10, -4 }, { -18278, 10, -4 }, { -23201, 10, -4 }, { 18937, 10, -4 }, { -4108, 10, -4 }, { -24807, 10, -4 }, { -10064, 10, -4 }, { -27902, 10, -4 }, { -40085, 10, -4 }, { -39699, 10, -4 }, { -55181, 10, -4 } }, y { { -17129, 10, -4 }, { -32462, 10, -4 }, { 19803, 10, -4 }, { -19853, 10, -4 }, { -21153, 10, -4 }, { -14208, 10, -4 }, { -16607, 10, -4 }, { -447, 10, -4 }, { 3026, 10, -3 }, { 26149, 10, -4 }, { 18811, 10, -4 }, { 2078, 10, -3 }, { 3618, 10, -4 }, { 5553, 10, -4 }, { 40817, 10, -4 }, { 25021, 10, -4 }, { -24008, 10, -4 }, { 30222, 10, -4 }, { 17801, 10, -4 }, { -24027, 10, -4 }, { -31078, 10, -4 }, { 7757, 10, -4 }, { -36176, 10, -4 }, { 164, 10, -2 }, { -346, 10, -3 }, { -483, 10, -3 }, { 4939, 10, -4 }, { -22496, 10, -4 }, { 2159, 10, -3 }, { 21767, 10, -4 }, { 23879, 10, -4 }, { 25098, 10, -4 }, { -813, 10, -4 }, { 239, 10, -4 }, { 2149, 10, -4 }, { 2584, 10, -4 }, { 45143, 10, -4 }, { 46709, 10, -4 }, { 4265, 10, -3 }, { 34147, 10, -4 }, { 31319, 10, -4 }, { 39075, 10, -4 }, { -19375, 10, -4 }, { -32363, 10, -4 }, { 8661, 10, -4 }, { -41896, 10, -4 }, { 24253, 10, -4 }, { 3819, 10, -4 }, { -32087, 10, -4 }, { -2433, 10, -3 } }, z { { -5074, 10, -4 }, { -9949, 10, -4 }, { 18213, 10, -4 }, { 4342, 10, -4 }, { -18929, 10, -4 }, { 13115, 10, -4 }, { -9696, 10, -4 }, { -4426, 10, -4 }, { -175, 10, -4 }, { -33, 10, -3 }, { -13863, 10, -4 }, { 8141, 10, -4 }, { -12396, 10, -4 }, { 9223, 10, -4 }, { -2917, 10, -4 }, { 7124, 10, -4 }, { 1446, 10, -4 }, { 452, 10, -3 }, { 361, 10, -4 }, { 14, 10, -1 }, { 14268, 10, -4 }, { 9741, 10, -4 }, { 1909, 10, -4 }, { -12949, 10, -4 }, { 5452, 10, -4 }, { -7575, 10, -4 }, { -17031, 10, -4 }, { 3454, 10, -4 }, { -1985, 10, -3 }, { -19799, 10, -4 }, { 3628, 10, -4 }, { 18228, 10, -4 }, { -22397, 10, -4 }, { -7542, 10, -4 }, { 14907, 10, -4 }, { 14659, 10, -4 }, { -10132, 10, -4 }, { 63, 10, -2 }, { -6991, 10, -4 }, { -9408, 10, -4 }, { 15428, 10, -4 }, { 388, 10, -4 }, { 22661, 10, -4 }, { 23081, 10, -4 }, { 20044, 10, -4 }, { -723, 10, -4 }, { -20205, 10, -4 }, { -27284, 10, -4 }, { 2761, 10, -4 }, { 696, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0329CC4B00000001" }, { 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 { 575951, 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 { 50922, 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 { "12100795 323 17688596378095489763", "12156800 1 14427642359759847531", "12539773 59 17631452268182948827", "12553582 1 18050286968523906481", "12596599 1 17774179923770880387", "13122387 1 18410855473155722395", "13402501 40 18120094141712258675", "14081887 123 17763731101732082042", "14251757 5 16685155167102300390", "14725015 67 18260542342624681059", "19026451 147 18269254859994573871", "19930381 70 18338801233861779635", "20764821 26 18336557061540643259", "20775530 9 18265337213679534871", "21315759 227 18335133185403392039", "21315764 21 16304007335666926751", "23559900 14 18336532859732668253", "238 59 18337110167413308195", "35225 105 17763455514828590719", "392239 28 18196926679000988666", "4280585 95 18119514458745327560", "445580 102 18409733954347870703", "463206 1 18192999205511509416", "508706 21 18040711468177019775", "5309563 4 18411982498813326047", "6287921 2 18202010927662523971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54462, 10, -2 }, { 824, 10, -2 }, { 547, 10, -2 }, { 154, 10, -2 }, { 544, 10, -2 }, { 17, 10, -2 }, { 16, 10, -2 }, { -294, 10, -2 }, { 131, 10, -2 }, { -251, 10, -2 }, { -51, 10, -2 }, { 2, 10, -2 }, { -26, 10, -2 }, { 66, 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 { 1148986, 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 { 3092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 104, 160, 98, 11, 155, 85, 145, 129, 127, 113, 61, 66, 13, 133, 39, 64, 40, 135, 170, 102, 157, 152, 33, 53, 70, 136, 58, 158, 94, 59, 147, 137, 36, 164, 49, 120, 105, 166, 67, 149, 131, 171, 41, 30, 95, 132, 117, 24, 8, 76, 121, 173, 65, 47, 143, 52, 125, 84, 119, 92, 16, 128, 3, 124, 74, 148, 55, 161, 111, 110, 15, 56, 140, 163, 114, 96, 141, 72, 154, 87, 151, 60, 101, 112, 142, 69, 100, 68, 93, 38, 159, 2, 115, 126, 103, 108, 54, 42, 82, 43, 106, 83, 57, 122, 99, 34, 86, 10, 23, 80, 62, 29, 138, 71, 26, 162, 4, 139, 107, 168, 78, 7, 89, 44, 50, 25, 22, 79, 130, 116, 75, 153, 14, 73, 91, 51, 169, 63, 88, 31, 37, 17, 27, 118, 146, 5, 123, 156, 18, 6, 97, 9, 21, 81, 144, 165, 134, 46, 20, 150, 35, 167, 32, 109, 45, 12, 28, 77, 19, 172, 48 } } } } }, 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 { "32", "1 1.5", "10 0.06", "13 0.36", "14 0.36", "16 0.57", "17 -0.02", "18 0.44", "19 -0.14", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.11", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.56", "3 -0.57", "4 -0.65", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.73" } }, { 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 { 78, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 17 20 21 23 rings", "5 6 7 25 26 28 rings", "6 19 22 24 25 26 27 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 } } }