PC-Compounds ::= { { id { id cid 60174659 }, 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 }, element { 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 13, 14, 20, 16, 8, 9, 10, 11, 16, 39, 21, 22, 47, 21, 23, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 15, 19, 40, 17, 18, 41, 42, 21, 43, 44, 20, 45, 46, 23, 24, 25, 26, 48, 27, 49, 27, 50, 51 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 11, bottom 14, below 28, 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 }, conformers { { x { { 54872, 10, -4 }, { 2543, 10, -4 }, { -2789, 10, -4 }, { 3381, 10, -3 }, { 713, 10, -3 }, { -34192, 10, -4 }, { -28195, 10, -4 }, { 20052, 10, -4 }, { 34142, 10, -4 }, { 40592, 10, -4 }, { 19829, 10, -4 }, { 48583, 10, -4 }, { 54883, 10, -4 }, { 13239, 10, -4 }, { 15604, 10, -4 }, { -326, 10, -3 }, { -15496, 10, -4 }, { -28514, 10, -4 }, { 5725, 10, -4 }, { -197, 10, -3 }, { -30198, 10, -4 }, { -34805, 10, -4 }, { -31018, 10, -4 }, { -38244, 10, -4 }, { -3058, 10, -3 }, { -37752, 10, -4 }, { -3399, 10, -3 }, { 14272, 10, -4 }, { 29843, 10, -4 }, { 28493, 10, -4 }, { 35206, 10, -4 }, { 41522, 10, -4 }, { 21869, 10, -4 }, { 27235, 10, -4 }, { 54374, 10, -4 }, { 48811, 10, -4 }, { 5976, 10, -3 }, { 60889, 10, -4 }, { 5885, 10, -4 }, { 23456, 10, -4 }, { -14509, 10, -4 }, { -15715, 10, -4 }, { -37023, 10, -4 }, { -28687, 10, -4 }, { 439, 10, -3 }, { -10517, 10, -4 }, { -36305, 10, -4 }, { -41151, 10, -4 }, { -27667, 10, -4 }, { -40343, 10, -4 }, { -33699, 10, -4 } }, y { { 12063, 10, -4 }, { 11182, 10, -4 }, { -27262, 10, -4 }, { 673, 10, -4 }, { -23893, 10, -4 }, { -5855, 10, -4 }, { -8486, 10, -4 }, { -3949, 10, -4 }, { 15025, 10, -4 }, { -6949, 10, -4 }, { -19206, 10, -4 }, { 19588, 10, -4 }, { -1871, 10, -4 }, { 3524, 10, -4 }, { 428, 10, -3 }, { -27578, 10, -4 }, { -32121, 10, -4 }, { -2926, 10, -3 }, { 12957, 10, -4 }, { 16888, 10, -4 }, { -14558, 10, -4 }, { 6668, 10, -4 }, { 4762, 10, -4 }, { 19117, 10, -4 }, { 15823, 10, -4 }, { 30017, 10, -4 }, { 28422, 10, -4 }, { -1776, 10, -4 }, { 21101, 10, -4 }, { 17053, 10, -4 }, { -5986, 10, -4 }, { -1757, 10, -3 }, { -24456, 10, -4 }, { -22393, 10, -4 }, { 18602, 10, -4 }, { 30131, 10, -4 }, { -7123, 10, -4 }, { -3592, 10, -4 }, { -24588, 10, -4 }, { -782, 10, -4 }, { -42898, 10, -4 }, { -27212, 10, -4 }, { -32858, 10, -4 }, { -34712, 10, -4 }, { 15981, 10, -4 }, { 234, 10, -2 }, { -8205, 10, -4 }, { 20331, 10, -4 }, { 14687, 10, -4 }, { 39916, 10, -4 }, { 37083, 10, -4 } }, z { { -15959, 10, -4 }, { 9069, 10, -4 }, { -12866, 10, -4 }, { -569, 10, -4 }, { 7862, 10, -4 }, { 6622, 10, -4 }, { -14617, 10, -4 }, { 1149, 10, -4 }, { -3705, 10, -4 }, { -11146, 10, -4 }, { 2959, 10, -4 }, { -5578, 10, -4 }, { -12832, 10, -4 }, { 12482, 10, -4 }, { 26012, 10, -4 }, { -598, 10, -4 }, { 716, 10, -3 }, { -3, 10, -2 }, { 3125, 10, -3 }, { 20546, 10, -4 }, { -3136, 10, -4 }, { 1068, 10, -4 }, { -12192, 10, -4 }, { 6344, 10, -4 }, { -20847, 10, -4 }, { -241, 10, -3 }, { -15768, 10, -4 }, { -7969, 10, -4 }, { 4325, 10, -4 }, { -12901, 10, -4 }, { -20662, 10, -4 }, { -87, 10, -2 }, { -6436, 10, -4 }, { 10397, 10, -4 }, { 3685, 10, -4 }, { -8518, 10, -4 }, { -21108, 10, -4 }, { -3816, 10, -4 }, { 1792, 10, -3 }, { 31443, 10, -4 }, { 889, 10, -3 }, { 16967, 10, -4 }, { 5603, 10, -4 }, { -9814, 10, -4 }, { 41535, 10, -4 }, { 19497, 10, -4 }, { 1623, 10, -3 }, { 16716, 10, -4 }, { -3124, 10, -3 }, { 1264, 10, -4 }, { -22328, 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 "0396314300000001" }, { 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 { 37033, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55929, 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 { "10165383 225 18340218410061019729", "10577160 183 18114471085652233030", "10670039 82 18334575784811351070", "10674148 151 16557915489726419768", "11578080 2 15649626548346646394", "12553582 1 17489020436308787089", "12788726 201 17823683347906184755", "14114206 34 17702940319177035161", "14114211 80 18200605687783379017", "14251740 79 18129676205238580764", "14251751 93 18261954149550077300", "14251757 17 18343027730788997334", "14279260 333 17702117867821419966", "14713325 29 18042700552998750410", "151778 21 18119525428055254605", "15463212 79 17968090945201292210", "17357779 13 17131844196079992354", "17921350 177 16521003694538797484", "18608769 82 18340486759807999843", "21315764 21 17472119693097745297", "221357 26 18058451074341462567", "22182313 1 17773307044940862826", "22393880 68 18410576184765693388", "22907989 373 18189595277047950631", "23536364 44 18059307486888710430", "238 59 17984103077840218639", "27425 322 17095533846326623909", "469060 322 17825412900733630851", "5252454 2 18340482266960497721", "5283173 99 18340771550414761712", "70251023 43 17486476377093290639", "7226269 152 18130213875289084250", "7808743 9 18334575733171581383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51812, 10, -2 }, { 978, 10, -2 }, { 378, 10, -2 }, { 223, 10, -2 }, { 877, 10, -2 }, { 186, 10, -2 }, { -134, 10, -2 }, { -561, 10, -2 }, { 597, 10, -2 }, { -333, 10, -2 }, { 37, 10, -2 }, { 52, 10, -2 }, { -125, 10, -2 }, { 44, 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 { 111293, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 285, 10, 0 } } } } }, 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, 114, 24, 85, 156, 46, 185, 174, 27, 14, 64, 157, 150, 224, 172, 76, 38, 121, 139, 209, 128, 204, 71, 90, 168, 82, 201, 170, 169, 173, 211, 207, 19, 178, 148, 166, 119, 112, 138, 208, 96, 49, 153, 142, 91, 17, 181, 50, 206, 36, 188, 45, 218, 186, 92, 28, 21, 53, 140, 182, 192, 8, 143, 15, 212, 161, 200, 42, 55, 210, 67, 118, 223, 88, 163, 133, 213, 175, 183, 117, 134, 147, 215, 160, 176, 10, 137, 2, 22, 93, 13, 197, 144, 101, 30, 52, 54, 167, 219, 33, 26, 94, 155, 131, 187, 78, 97, 89, 180, 184, 100, 152, 69, 154, 11, 43, 179, 222, 75, 63, 105, 37, 216, 149, 23, 20, 145, 86, 95, 205, 198, 214, 132, 106, 72, 87, 125, 225, 124, 60, 70, 123, 108, 31, 202, 196, 57, 102, 68, 41, 136, 199, 25, 12, 217, 104, 56, 29, 164, 48, 122, 130, 62, 158, 81, 5, 61, 77, 151, 35, 3, 18, 110, 115, 111, 51, 80, 195, 34, 65, 220, 191, 59, 9, 126, 189, 146, 103, 16, 84, 99, 190, 116, 113, 109, 6, 127, 141, 162, 79, 165, 203, 47, 177, 58, 44, 74, 7, 32, 159, 129, 221, 39, 135, 107, 171, 73, 66, 194, 83, 40, 193, 98, 120, 4 } } } } }, 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 { "36", "1 -0.56", "10 0.27", "11 0.3", "12 0.28", "13 0.28", "14 -0.04", "15 -0.15", "16 0.57", "17 0.06", "18 0.18", "19 -0.15", "2 -0.28", "20 -0.01", "21 0.01", "22 -0.15", "23 0.23", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "39 0.37", "4 -0.81", "40 0.15", "45 0.15", "46 0.15", "47 0.27", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 0.03", "7 -0.57", "8 0.45", "9 0.27" } }, { 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 { 92, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "3 6 7 21 cation", "5 2 14 15 19 20 rings", "5 6 7 21 22 23 rings", "6 1 4 9 10 12 13 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 4 } } }