PC-Compounds ::= { { id { id cid 56970059 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 2, 3, 8, 15, 17, 22, 16, 22, 9, 16, 28, 10, 11, 12, 13, 12, 24, 13, 25, 26, 27, 16, 17, 18, 29, 30, 31, 19, 20, 32, 21, 33, 21, 34, 35, 23, 36, 37, 38 }, order { double, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 55262, 10, -4 }, { 61254, 10, -4 }, { 59423, 10, -4 }, { -2663, 10, -3 }, { -10544, 10, -4 }, { -33732, 10, -4 }, { -3903, 10, -4 }, { 37907, 10, -4 }, { 10177, 10, -4 }, { 30203, 10, -4 }, { 31748, 10, -4 }, { 16338, 10, -4 }, { 17884, 10, -4 }, { -27156, 10, -4 }, { 58133, 10, -4 }, { -13261, 10, -4 }, { -33387, 10, -4 }, { -34238, 10, -4 }, { -46701, 10, -4 }, { -47552, 10, -4 }, { -53785, 10, -4 }, { -27587, 10, -4 }, { -19853, 10, -4 }, { 34791, 10, -4 }, { 3755, 10, -3 }, { 11059, 10, -4 }, { 13206, 10, -4 }, { -7527, 10, -4 }, { 68902, 10, -4 }, { 53099, 10, -4 }, { 54322, 10, -4 }, { -295, 10, -2 }, { -5162, 10, -3 }, { -53065, 10, -4 }, { -6415, 10, -3 }, { -9303, 10, -4 }, { -20719, 10, -4 }, { -23942, 10, -4 } }, y { { 655, 10, -4 }, { 3734, 10, -4 }, { 8035, 10, -4 }, { -13812, 10, -4 }, { 9377, 10, -4 }, { -21641, 10, -4 }, { 5251, 10, -4 }, { 2002, 10, -4 }, { 4157, 10, -4 }, { 4507, 10, -4 }, { 574, 10, -4 }, { 5584, 10, -4 }, { 1651, 10, -4 }, { 8567, 10, -4 }, { -16633, 10, -4 }, { 771, 10, -3 }, { -2206, 10, -4 }, { 20368, 10, -4 }, { -1179, 10, -4 }, { 21397, 10, -4 }, { 10622, 10, -4 }, { -23178, 10, -4 }, { -35541, 10, -4 }, { 558, 10, -3 }, { -1445, 10, -4 }, { 7512, 10, -4 }, { 501, 10, -4 }, { 4148, 10, -4 }, { -18155, 10, -4 }, { -19491, 10, -4 }, { -2241, 10, -3 }, { 28851, 10, -4 }, { -9526, 10, -4 }, { 30587, 10, -4 }, { 11423, 10, -4 }, { -33026, 10, -4 }, { -42795, 10, -4 }, { -39996, 10, -4 } }, z { { 9, 10, -3 }, { -12824, 10, -4 }, { 11931, 10, -4 }, { -7276, 10, -4 }, { 1761, 10, -3 }, { 1361, 10, -3 }, { -4515, 10, -4 }, { -126, 10, -3 }, { -3419, 10, -4 }, { 10095, 10, -4 }, { -13693, 10, -4 }, { 9015, 10, -4 }, { -14772, 10, -4 }, { 1345, 10, -4 }, { 3135, 10, -4 }, { 5618, 10, -4 }, { -4951, 10, -4 }, { 3611, 10, -4 }, { -8982, 10, -4 }, { -421, 10, -4 }, { -6716, 10, -4 }, { 3138, 10, -4 }, { -367, 10, -4 }, { 19884, 10, -4 }, { -22652, 10, -4 }, { 18245, 10, -4 }, { -24517, 10, -4 }, { -13965, 10, -4 }, { 4133, 10, -4 }, { 12389, 10, -4 }, { -5307, 10, -4 }, { 8485, 10, -4 }, { -13903, 10, -4 }, { 1337, 10, -4 }, { -9858, 10, -4 }, { -1708, 10, -4 }, { 7771, 10, -4 }, { -9469, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03654B4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 655222, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17345736570098551360", "10366900 7 17489869323662297594", "11045977 3 18130784577626657032", "11315181 36 17632577149718727832", "11405975 8 18336548308439783984", "11796584 16 18411140221541441598", "12236239 1 17749108885224898036", "12616971 3 16660644068464449884", "12788726 201 17774158977231495089", "13167823 11 18260267473470980570", "13533116 47 18199746947664290110", "13583140 156 18131064970118504890", "14386348 63 17632579361484213572", "14840074 17 17385724664785524574", "15183329 4 18040432162127028278", "15375358 24 17918274246858676117", "15537594 2 17095520661146277370", "15788980 27 18334017185601875276", "17844677 252 18340491178991613936", "19489759 90 18272647926849279413", "200 152 15051730872203239049", "20511986 3 17895179026771432080", "20645477 70 16630250195344345260", "20681677 155 18335136479611575153", "21133410 52 15536696155649319990", "21424621 283 18127418856644466281", "21682296 61 15912502190735315596", "220451 1 17967536762072518230", "23198884 109 18333449829128111477", "23402539 116 18342451513196756885", "23557571 272 18272934886541834276", "23559900 14 18271515494154865536", "300161 21 18335695023129088492", "3004659 81 18338234856988796602", "4015057 19 17631717383540162513", "4073 2 18336545006300757378", "4921388 177 18260554454400592491", "5104073 3 18202283615425706936", "5283173 99 18059290955185867049", "5364581 5 18054774346524570040", "542803 24 17749109976405242500", "559249 180 18260545602204112883", "59755656 215 18339645517195284086", "59755656 520 18408878517453719655", "633830 44 16443353108689649972", "7226269 152 18131350770159373169", "9709674 26 18057313088834154497", "9981440 41 18341336608991955695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44285, 10, -2 }, { 1424, 10, -2 }, { 24, 10, -1 }, { 127, 10, -2 }, { 1443, 10, -2 }, { 254, 10, -2 }, { -2, 10, -2 }, { -192, 10, -2 }, { 117, 10, -2 }, { -355, 10, -2 }, { -46, 10, -2 }, { 59, 10, -2 }, { -9, 10, -2 }, { 24, 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 { 931413, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2489, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 24, 7, 27, 10, 35, 12, 3, 30, 13, 31, 33, 36, 25, 22, 20, 34, 8, 15, 38, 9, 21, 17, 39, 37, 18, 16, 5, 11, 19, 6, 32, 14, 26, 28, 4, 29, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.2", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.11", "16 0.54", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.66", "23 0.06", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.23", "5 -0.57", "6 -0.57", "7 -0.55", "8 -0.01", "9 0.12" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 14 17 18 19 20 21 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 } } }