PC-Compounds ::= { { id { id cid 60167826 }, 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 }, element { f, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 24, 15, 18, 44, 12, 18, 12, 26, 28, 30, 7, 9, 10, 31, 8, 11, 12, 13, 32, 33, 34, 35, 36, 37, 14, 38, 17, 39, 17, 42, 16, 40, 41, 20, 21, 43, 24, 22, 23, 25, 22, 45, 23, 46, 47, 48, 26, 27, 28, 49, 29, 50, 51, 30, 52, 53 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { 24843, 10, -4 }, { 1053, 10, -3 }, { 21421, 10, -4 }, { 37946, 10, -4 }, { -66548, 10, -4 }, { 14708, 10, -4 }, { 25161, 10, -4 }, { 32641, 10, -4 }, { 642, 10, -4 }, { 17954, 10, -4 }, { 27365, 10, -4 }, { 30552, 10, -4 }, { 42324, 10, -4 }, { 37049, 10, -4 }, { 254, 10, -3 }, { -9435, 10, -4 }, { 44528, 10, -4 }, { 19728, 10, -4 }, { -31836, 10, -4 }, { -11403, 10, -4 }, { -18667, 10, -4 }, { -22603, 10, -4 }, { -29867, 10, -4 }, { 26674, 10, -4 }, { -43457, 10, -4 }, { 35745, 10, -4 }, { -43049, 10, -4 }, { -5534, 10, -3 }, { -54376, 10, -4 }, { -6577, 10, -3 }, { 1398, 10, -3 }, { -319, 10, -4 }, { -1663, 10, -4 }, { -6941, 10, -4 }, { 17875, 10, -4 }, { 10592, 10, -4 }, { 27842, 10, -4 }, { 21673, 10, -4 }, { 48244, 10, -4 }, { 8606, 10, -4 }, { -901, 10, -4 }, { 38765, 10, -4 }, { 52067, 10, -4 }, { 8136, 10, -4 }, { -4312, 10, -4 }, { -17268, 10, -4 }, { -23873, 10, -4 }, { -3666, 10, -3 }, { 4167, 10, -3 }, { -34051, 10, -4 }, { -56655, 10, -4 }, { -54273, 10, -4 }, { -74865, 10, -4 } }, y { { 40492, 10, -4 }, { 31332, 10, -4 }, { 1053, 10, -3 }, { 6865, 10, -4 }, { -2549, 10, -4 }, { -19044, 10, -4 }, { -20982, 10, -4 }, { -1028, 10, -3 }, { -22835, 10, -4 }, { -26691, 10, -4 }, { -33856, 10, -4 }, { 3104, 10, -4 }, { -12451, 10, -4 }, { -36028, 10, -4 }, { 27388, 10, -4 }, { 19613, 10, -4 }, { -25326, 10, -4 }, { 23019, 10, -4 }, { 5068, 10, -4 }, { 6643, 10, -4 }, { 25312, 10, -4 }, { -629, 10, -4 }, { 18039, 10, -4 }, { 28077, 10, -4 }, { -2475, 10, -4 }, { 19464, 10, -4 }, { -16343, 10, -4 }, { 3891, 10, -4 }, { -23322, 10, -4 }, { -16023, 10, -4 }, { -8524, 10, -4 }, { -336, 10, -2 }, { -17701, 10, -4 }, { -20005, 10, -4 }, { -37542, 10, -4 }, { -2436, 10, -3 }, { -23886, 10, -4 }, { -42361, 10, -4 }, { -4222, 10, -4 }, { 21933, 10, -4 }, { 3643, 10, -3 }, { -46051, 10, -4 }, { -27017, 10, -4 }, { 40014, 10, -4 }, { 209, 10, -3 }, { 35406, 10, -4 }, { -10592, 10, -4 }, { 22771, 10, -4 }, { 22552, 10, -4 }, { -22074, 10, -4 }, { 14642, 10, -4 }, { -34128, 10, -4 }, { -20992, 10, -4 } }, z { { 15826, 10, -4 }, { -5738, 10, -4 }, { -4409, 10, -4 }, { 12744, 10, -4 }, { 6556, 10, -4 }, { 12679, 10, -4 }, { 2166, 10, -4 }, { -2739, 10, -4 }, { 7717, 10, -4 }, { 25635, 10, -4 }, { -2731, 10, -4 }, { 2136, 10, -4 }, { -12542, 10, -4 }, { -12534, 10, -4 }, { -17141, 10, -4 }, { -12837, 10, -4 }, { -17438, 10, -4 }, { 412, 10, -4 }, { -4782, 10, -4 }, { -17578, 10, -4 }, { -4069, 10, -4 }, { -1355, 10, -3 }, { -42, 10, -4 }, { 11209, 10, -4 }, { -606, 10, -4 }, { 17038, 10, -4 }, { 322, 10, -4 }, { 2593, 10, -4 }, { 4362, 10, -4 }, { 734, 10, -3 }, { 15625, 10, -4 }, { 5941, 10, -4 }, { -1659, 10, -4 }, { 15099, 10, -4 }, { 24156, 10, -4 }, { 33407, 10, -4 }, { 29432, 10, -4 }, { 914, 10, -4 }, { -16483, 10, -4 }, { -24477, 10, -4 }, { -22317, 10, -4 }, { -16349, 10, -4 }, { -25072, 10, -4 }, { -1068, 10, -4 }, { -24441, 10, -4 }, { -29, 10, -3 }, { -17695, 10, -4 }, { 6996, 10, -4 }, { 25582, 10, -4 }, { -1736, 10, -4 }, { 1889, 10, -4 }, { 5222, 10, -4 }, { 10555, 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 "0396169200000001" }, { 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 { 1023342, 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 { 45813, 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 { "10316853 100 17895762914864969419", "10483366 6 18044962257998687428", "10864689 126 18187363178376508427", "10928967 22 17970914358244755483", "114674 6 18334009518810828770", "11513181 2 17834690661485026758", "117089 54 17982464701956700263", "12035758 1 18197474373483866752", "12156800 1 16323227928433611120", "12553582 1 17693077575458514884", "12778500 126 17703803496123415161", "13402501 40 18260265278310071834", "13533116 47 18341900718696770973", "1361 2 18337391655792430931", "13692114 37 17763181736766051268", "13989917 61 18120664775858934531", "14251740 57 18410862096396278103", "14681488 357 18410579457198723351", "14863182 85 18191306181249404980", "15064986 96 17274264915945579084", "17909252 39 18055076459130464662", "1813 80 17240761813664391789", "18608769 82 18408608092863514806", "1979834 28 18266458883249455865", "20028762 73 17906731758632496687", "20775530 9 18337667503854847759", "21197605 99 18048598423881069107", "21304303 94 17896904212018227596", "221357 26 18337961077654795494", "23559900 14 18334296453355714941", "3117164 225 18270690749461417353", "3737641 26 18341896238855964532", "3886686 26 18054521201410294201", "5776283 40 18194981836294989772", "6287921 2 18341607169865423446", "6823239 73 18339637820170673818", "86090 222 18040722506216604083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59019, 10, -2 }, { 1239, 10, -2 }, { 487, 10, -2 }, { 177, 10, -2 }, { 1997, 10, -2 }, { 97, 10, -2 }, { -28, 10, -2 }, { -808, 10, -2 }, { -13, 10, -1 }, { -462, 10, -2 }, { -51, 10, -2 }, { -182, 10, -2 }, { -12, 10, -2 }, { 283, 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 { 1296453, 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 { 3189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 91, 79, 32, 89, 83, 185, 9, 24, 144, 74, 108, 27, 111, 51, 179, 168, 136, 82, 96, 163, 157, 16, 200, 103, 78, 191, 66, 84, 92, 193, 25, 70, 35, 113, 58, 95, 181, 199, 88, 155, 69, 121, 132, 38, 173, 114, 33, 77, 150, 13, 141, 81, 21, 134, 183, 165, 130, 171, 14, 118, 112, 142, 176, 29, 56, 146, 197, 110, 192, 164, 47, 135, 36, 175, 116, 126, 39, 137, 87, 178, 63, 140, 187, 4, 46, 72, 198, 93, 147, 26, 174, 195, 8, 65, 172, 160, 145, 41, 106, 18, 162, 48, 53, 44, 190, 57, 127, 75, 80, 55, 28, 11, 124, 7, 94, 43, 90, 153, 129, 133, 120, 64, 6, 40, 156, 85, 101, 189, 30, 170, 22, 201, 128, 125, 143, 54, 119, 161, 151, 122, 104, 102, 107, 138, 67, 117, 62, 76, 2, 37, 45, 180, 86, 10, 52, 42, 109, 23, 50, 166, 59, 152, 194, 167, 105, 17, 60, 31, 5, 182, 20, 73, 188, 149, 61, 49, 159, 169, 196, 184, 148, 139, 68, 71, 99, 12, 15, 97, 123, 154, 158, 98, 186, 131, 100, 115, 34, 19, 177 } } } } }, 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 { "39", "1 -0.19", "11 -0.15", "12 0.62", "13 -0.15", "14 -0.15", "15 0.51", "16 -0.14", "17 -0.15", "18 0.41", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "26 0.16", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.62", "30 0.16", "38 0.15", "39 0.15", "4 -0.62", "42 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.14", "7 -0.14" } }, { 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 { 6, 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 2 donor", "1 5 acceptor", "3 2 3 18 cation", "3 3 4 12 cation", "3 6 9 10 hydrophobe", "6 16 19 20 21 22 23 rings", "6 3 4 12 18 24 26 rings", "6 5 25 27 28 29 30 rings", "6 7 8 11 13 14 17 rings" } } }, count { heavy-atom 30, 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 3 } } }