PC-Compounds ::= { { id { id cid 54632036 }, 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, 73 }, element { f, o, o, o, o, o, o, n, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 36, 13, 26, 18, 25, 20, 24, 31, 21, 32, 14, 15, 20, 16, 21, 22, 29, 32, 65, 32, 33, 69, 13, 14, 17, 39, 16, 40, 41, 42, 18, 19, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 24, 23, 54, 55, 56, 25, 27, 57, 58, 28, 59, 60, 61, 29, 62, 30, 63, 30, 64, 66, 67, 68, 34, 35, 36, 70, 37, 71, 38, 38, 72, 73 }, order { single, single, single, single, single, double, single, single, double, 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, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 17, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 16, bottom 12, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 18, bottom 19, below 43, 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, 73 }, conformers { { x { { -82002, 10, -4 }, { 45447, 10, -4 }, { 21321, 10, -4 }, { 45521, 10, -4 }, { 53249, 10, -4 }, { 5339, 10, -4 }, { -41145, 10, -4 }, { 48546, 10, -4 }, { 11996, 10, -4 }, { -33647, 10, -4 }, { -56182, 10, -4 }, { 40626, 10, -4 }, { 3643, 10, -3 }, { 52595, 10, -4 }, { 4452, 10, -3 }, { 22213, 10, -4 }, { 44192, 10, -4 }, { 30296, 10, -4 }, { 54771, 10, -4 }, { 48825, 10, -4 }, { 5644, 10, -4 }, { 9926, 10, -4 }, { -353, 10, -4 }, { 53482, 10, -4 }, { 7933, 10, -4 }, { 45569, 10, -4 }, { -14156, 10, -4 }, { 2076, 10, -4 }, { -19852, 10, -4 }, { -11778, 10, -4 }, { 57484, 10, -4 }, { -43471, 10, -4 }, { -6863, 10, -3 }, { -6919, 10, -3 }, { -80343, 10, -4 }, { -81463, 10, -4 }, { -92615, 10, -4 }, { -93176, 10, -4 }, { 32188, 10, -4 }, { 36937, 10, -4 }, { 57907, 10, -4 }, { 60027, 10, -4 }, { 44427, 10, -4 }, { 20766, 10, -4 }, { 20229, 10, -4 }, { 463, 10, -2 }, { 35969, 10, -4 }, { 53075, 10, -4 }, { 2945, 10, -3 }, { 2784, 10, -3 }, { 55165, 10, -4 }, { 52314, 10, -4 }, { 64802, 10, -4 }, { 18353, 10, -4 }, { 653, 10, -4 }, { 9299, 10, -4 }, { 63733, 10, -4 }, { 4666, 10, -3 }, { 35857, 10, -4 }, { 48975, 10, -4 }, { 52728, 10, -4 }, { -19763, 10, -4 }, { 7978, 10, -4 }, { -16156, 10, -4 }, { -37065, 10, -4 }, { 57041, 10, -4 }, { 67792, 10, -4 }, { 50835, 10, -4 }, { -56596, 10, -4 }, { -60596, 10, -4 }, { -80047, 10, -4 }, { -101736, 10, -4 }, { -102729, 10, -4 } }, y { { 19555, 10, -4 }, { 36663, 10, -4 }, { -4392, 10, -4 }, { -30038, 10, -4 }, { -31579, 10, -4 }, { 11718, 10, -4 }, { 4289, 10, -4 }, { -7017, 10, -4 }, { 22809, 10, -4 }, { -12962, 10, -4 }, { -11022, 10, -4 }, { 14039, 10, -4 }, { 25644, 10, -4 }, { 6003, 10, -4 }, { -698, 10, -3 }, { 31017, 10, -4 }, { 19254, 10, -4 }, { -1247, 10, -3 }, { -1422, 10, -3 }, { -19081, 10, -4 }, { 12664, 10, -4 }, { 25107, 10, -4 }, { 1588, 10, -4 }, { -18406, 10, -4 }, { -7072, 10, -4 }, { 44558, 10, -4 }, { -362, 10, -4 }, { -17579, 10, -4 }, { -1091, 10, -3 }, { -1945, 10, -3 }, { -32291, 10, -4 }, { -5517, 10, -4 }, { -6612, 10, -4 }, { 4514, 10, -4 }, { -13386, 10, -4 }, { 8866, 10, -4 }, { -9032, 10, -4 }, { 2092, 10, -4 }, { 7156, 10, -4 }, { 2187, 10, -3 }, { 11692, 10, -4 }, { 4205, 10, -4 }, { 3494, 10, -4 }, { 4133, 10, -3 }, { 31241, 10, -4 }, { 10936, 10, -4 }, { 24981, 10, -4 }, { 25656, 10, -4 }, { -22947, 10, -4 }, { -11644, 10, -4 }, { -24939, 10, -4 }, { -13047, 10, -4 }, { -1013, 10, -3 }, { 2095, 10, -3 }, { 20513, 10, -4 }, { 35874, 10, -4 }, { -14613, 10, -4 }, { -12105, 10, -4 }, { 49046, 10, -4 }, { 38649, 10, -4 }, { 52694, 10, -4 }, { 663, 10, -3 }, { -24519, 10, -4 }, { -27712, 10, -4 }, { -20861, 10, -4 }, { -42738, 10, -4 }, { -28749, 10, -4 }, { -26381, 10, -4 }, { -19188, 10, -4 }, { 10289, 10, -4 }, { -22069, 10, -4 }, { -14304, 10, -4 }, { 5484, 10, -4 } }, z { { -2075, 10, -3 }, { -1183, 10, -4 }, { 11295, 10, -4 }, { -323, 10, -4 }, { -24189, 10, -4 }, { -15481, 10, -4 }, { -3512, 10, -4 }, { 2244, 10, -4 }, { 4034, 10, -4 }, { 10456, 10, -4 }, { 578, 10, -3 }, { -9382, 10, -4 }, { 62, 10, -4 }, { -3609, 10, -4 }, { 16554, 10, -4 }, { -2532, 10, -4 }, { -23399, 10, -4 }, { 18856, 10, -4 }, { 25293, 10, -4 }, { -493, 10, -3 }, { -3229, 10, -4 }, { 18348, 10, -4 }, { 4475, 10, -4 }, { -19261, 10, -4 }, { 11851, 10, -4 }, { 10598, 10, -4 }, { 3815, 10, -4 }, { 18908, 10, -4 }, { 10897, 10, -4 }, { 18435, 10, -4 }, { -37793, 10, -4 }, { 3484, 10, -4 }, { 701, 10, -4 }, { -7694, 10, -4 }, { 4094, 10, -4 }, { -12697, 10, -4 }, { -907, 10, -4 }, { -9304, 10, -4 }, { -10553, 10, -4 }, { 10331, 10, -4 }, { 4119, 10, -4 }, { -1141, 10, -3 }, { 19775, 10, -4 }, { 808, 10, -4 }, { -13299, 10, -4 }, { -30197, 10, -4 }, { -2778, 10, -3 }, { -23184, 10, -4 }, { 1583, 10, -3 }, { 29518, 10, -4 }, { 23128, 10, -4 }, { 359, 10, -2 }, { 23674, 10, -4 }, { 2393, 10, -3 }, { 21843, 10, -4 }, { 20177, 10, -4 }, { -19667, 10, -4 }, { -2503, 10, -3 }, { 12791, 10, -4 }, { 19163, 10, -4 }, { 9102, 10, -4 }, { -2219, 10, -4 }, { 2481, 10, -3 }, { 23992, 10, -4 }, { 15874, 10, -4 }, { -4098, 10, -3 }, { -38764, 10, -4 }, { -44164, 10, -4 }, { 11825, 10, -4 }, { -1078, 10, -3 }, { 10627, 10, -4 }, { 1735, 10, -4 }, { -13199, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03419E6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1317809, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50817, 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 18042964475108864963", "10816530 90 18186238420155194675", "11386260 185 18411426119822686700", "11607047 191 17841700010402191248", "11966995 178 18260268551818761577", "1200032 147 14129357212488296830", "13383668 40 18188195569019111248", "14117953 113 18411140213020267222", "14537116 161 18113621157487289342", "14725015 67 18114169805890198386", "15183329 4 18334017185765288849", "20587220 17 18271240624875117228", "21057603 40 17989205902409786655", "21895439 516 18271812363175761999", "4073 2 17022903493553143835", "4093350 32 18343297110895183368", "552612 73 17386271113848881493", "59682541 52 18201442497224766277", "6086070 43 18129383877285676321", "9831232 110 18411982434115465207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71961, 10, -2 }, { 2445, 10, -2 }, { 396, 10, -2 }, { 248, 10, -2 }, { 6993, 10, -2 }, { 254, 10, -2 }, { 133, 10, -2 }, { -415, 10, -2 }, { 1211, 10, -2 }, { -966, 10, -2 }, { 99, 10, -2 }, { -458, 10, -2 }, { -185, 10, -2 }, { 401, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1500271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 119, 54, 128, 121, 130, 103, 55, 131, 139, 106, 111, 63, 40, 96, 104, 95, 53, 47, 77, 62, 115, 137, 134, 43, 101, 36, 114, 126, 76, 25, 19, 132, 91, 11, 20, 120, 123, 116, 86, 117, 13, 133, 138, 125, 74, 135, 21, 90, 31, 68, 32, 113, 28, 82, 38, 122, 92, 85, 27, 30, 107, 71, 48, 49, 18, 87, 102, 8, 79, 80, 22, 89, 34, 124, 50, 6, 75, 136, 59, 70, 57, 118, 29, 56, 10, 88, 7, 66, 12, 35, 24, 127, 72, 84, 60, 110, 93, 69, 44, 42, 39, 52, 51, 94, 16, 33, 73, 15, 64, 97, 45, 81, 108, 129, 99, 100, 109, 41, 37, 83, 46, 78, 9, 105, 98, 23, 67, 61, 26, 14, 65, 5, 4, 58, 17, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.19", "10 -0.55", "11 -0.55", "13 0.28", "14 0.3", "15 0.3", "16 0.3", "18 0.28", "2 -0.56", "20 0.57", "21 0.54", "22 0.3", "23 0.09", "24 0.34", "25 0.08", "26 0.28", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.36", "30 -0.15", "31 0.28", "32 0.69", "33 0.12", "34 -0.15", "35 -0.15", "36 0.19", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.56", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "65 0.37", "69 0.37", "7 -0.57", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.66", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 23 25 27 28 29 30 rings", "6 33 34 35 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }