PC-Compounds ::= { { id { id cid 59950499 }, 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 { s, s, 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, 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 }, charge { { aid 5, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 12, 13, 14, 27, 53, 27, 28, 28, 9, 12, 15, 10, 14, 16, 11, 17, 13, 18, 19, 21, 20, 23, 27, 34, 35, 28, 36, 37, 22, 38, 24, 39, 25, 40, 26, 41, 29, 42, 25, 43, 30, 44, 26, 45, 46, 47, 31, 48, 32, 49, 33, 50, 33, 51, 52 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 2, lbottom 8, right 23, rtop 30, rbottom 44, parity same, type planar }, planar { left 21, ltop 12, lbottom 42, right 29, rtop 48, rbottom 31, parity opposite, type planar }, planar { left 30, ltop 23, lbottom 49, right 32, rtop 51, rbottom 33, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 50, right 33, rtop 52, rbottom 32, parity opposite, type planar } }, 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 { { -51959, 10, -4 }, { 4929, 10, -3 }, { -66603, 10, -4 }, { -71531, 10, -4 }, { 56256, 10, -4 }, { 78034, 10, -4 }, { -60213, 10, -4 }, { 61981, 10, -4 }, { -71275, 10, -4 }, { 72098, 10, -4 }, { -68598, 10, -4 }, { -49237, 10, -4 }, { 67198, 10, -4 }, { 49237, 10, -4 }, { -60613, 10, -4 }, { 65491, 10, -4 }, { -84119, 10, -4 }, { 85858, 10, -4 }, { -78629, 10, -4 }, { 75669, 10, -4 }, { -36076, 10, -4 }, { -94154, 10, -4 }, { 37358, 10, -4 }, { 94477, 10, -4 }, { -9144, 10, -3 }, { 89423, 10, -4 }, { -66714, 10, -4 }, { 66724, 10, -4 }, { -2426, 10, -3 }, { 24751, 10, -4 }, { -11588, 10, -4 }, { 12915, 10, -4 }, { 25, 10, -3 }, { -66557, 10, -4 }, { -50672, 10, -4 }, { 57598, 10, -4 }, { 74555, 10, -4 }, { -86553, 10, -4 }, { 9021, 10, -3 }, { -76597, 10, -4 }, { 71797, 10, -4 }, { -36152, 10, -4 }, { -104196, 10, -4 }, { 36928, 10, -4 }, { 105229, 10, -4 }, { -99404, 10, -4 }, { 96282, 10, -4 }, { -23797, 10, -4 }, { 24413, 10, -4 }, { -11938, 10, -4 }, { 12552, 10, -4 }, { 591, 10, -4 }, { -70732, 10, -4 } }, y { { 19296, 10, -4 }, { 18214, 10, -4 }, { -38779, 10, -4 }, { -21164, 10, -4 }, { -25734, 10, -4 }, { -3084, 10, -3 }, { -302, 10, -3 }, { -4786, 10, -4 }, { 5149, 10, -4 }, { 4807, 10, -4 }, { 18155, 10, -4 }, { 2816, 10, -4 }, { 17741, 10, -4 }, { 75, 10, -3 }, { -16994, 10, -4 }, { -1852, 10, -3 }, { 142, 10, -3 }, { 2808, 10, -4 }, { 27949, 10, -4 }, { 28501, 10, -4 }, { -3603, 10, -4 }, { 11157, 10, -4 }, { -5381, 10, -4 }, { 13593, 10, -4 }, { 24204, 10, -4 }, { 26338, 10, -4 }, { -25579, 10, -4 }, { -25701, 10, -4 }, { 2649, 10, -4 }, { 1434, 10, -4 }, { -4158, 10, -4 }, { -4763, 10, -4 }, { 2039, 10, -4 }, { -18088, 10, -4 }, { -20849, 10, -4 }, { -23409, 10, -4 }, { -19407, 10, -4 }, { -8653, 10, -4 }, { -6898, 10, -4 }, { 38124, 10, -4 }, { 38392, 10, -4 }, { -14216, 10, -4 }, { 8513, 10, -4 }, { -15984, 10, -4 }, { 12067, 10, -4 }, { 31604, 10, -4 }, { 34584, 10, -4 }, { 13225, 10, -4 }, { 12018, 10, -4 }, { -14778, 10, -4 }, { -15384, 10, -4 }, { 12661, 10, -4 }, { -44238, 10, -4 } }, z { { -4928, 10, -4 }, { 931, 10, -4 }, { -863, 10, -4 }, { -14343, 10, -4 }, { 13085, 10, -4 }, { 8316, 10, -4 }, { 3005, 10, -4 }, { -4262, 10, -4 }, { 3644, 10, -4 }, { -2286, 10, -4 }, { -443, 10, -4 }, { -1288, 10, -4 }, { 612, 10, -4 }, { -2901, 10, -4 }, { 6775, 10, -4 }, { -7322, 10, -4 }, { 7854, 10, -4 }, { -2896, 10, -4 }, { -49, 10, -3 }, { 2873, 10, -4 }, { -291, 10, -3 }, { 7822, 10, -4 }, { -4114, 10, -4 }, { -635, 10, -4 }, { 3716, 10, -4 }, { 2228, 10, -4 }, { -3988, 10, -4 }, { 6012, 10, -4 }, { -1671, 10, -4 }, { -2472, 10, -4 }, { -3296, 10, -4 }, { -37, 10, -2 }, { -2069, 10, -4 }, { 15919, 10, -4 }, { 9196, 10, -4 }, { -13158, 10, -4 }, { -13402, 10, -4 }, { 11071, 10, -4 }, { -5014, 10, -4 }, { -3672, 10, -4 }, { 5093, 10, -4 }, { -527, 10, -3 }, { 11032, 10, -4 }, { -6447, 10, -4 }, { -1087, 10, -4 }, { 3775, 10, -4 }, { 3959, 10, -4 }, { 791, 10, -4 }, { -143, 10, -4 }, { -5625, 10, -4 }, { -6027, 10, -4 }, { 255, 10, -4 }, { -7891, 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 "0392C5A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873388, 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 { 56069, 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 { "10580692 12 18410857668474685401", "10625338 131 18269833116937287593", "11103572 155 18411416206991285807", "11135926 11 16443061708355080043", "11181472 205 18059301941859461376", "11315181 36 17846785109803120105", "11966995 178 18412831283868753052", "12082328 90 18412542137452665567", "12089408 11 18343301449228753799", "15183329 4 15626224615083649689", "15510794 2 18060425706956522775", "15554971 5 18343300370606445639", "1577012 14 18130500903341789702", "16989713 51 17130977832910879863", "19315958 150 18202008694253020463", "19841028 212 18336264553616070514", "21130935 74 18408040710688772130", "21362267 313 18199752431672447523", "22164985 6 18407759218531517205", "24771293 8 18187645837977735436", "335507 130 18337397149144597887", "395649 100 18410290359551887495", "4073 2 18408609167206972307", "44280117 145 18269275824193883487", "45270241 37 18413113858203773270", "4625314 4 18341896272872674991", "5758199 1 17821729429421735643", "6691757 9 16298384708307136883", "67123 10 18413672426367632933", "68570916 9 18337673126167446599", "99344 41 18410857667868478927", "9953998 17 18333734624647304925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65338, 10, -2 }, { 419, 10, -1 }, { 353, 10, -2 }, { 85, 10, -2 }, { 55, 10, -2 }, { 159, 10, -2 }, { 2, 10, -2 }, { -1172, 10, -2 }, { 462, 10, -2 }, { -3, 10, -2 }, { 38, 10, -2 }, { 23, 10, -2 }, { 29, 10, -2 }, { -133, 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 { 138822, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3646, 10, -1 } } } } }, 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, 22, 15, 10, 12, 26, 5, 21, 14, 3, 25, 28, 16, 20, 6, 17, 9, 13, 27, 4, 24, 2, 23, 7, 31, 29, 19, 18, 32, 11, 8, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.08", "10 0.1", "11 0.04", "12 0.33", "13 0.1", "14 0.2", "15 0.57", "16 0.26", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.2", "20 -0.15", "21 -0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.66", "28 0.91", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "53 0.5", "6 -0.9", "7 -0.18", "8 -0.57", "9 0.33" } }, { 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 { 84, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "3 3 4 27 anion", "3 5 6 28 anion", "5 1 7 9 11 12 rings", "5 2 8 10 13 14 rings", "6 10 13 18 20 24 26 rings", "6 9 11 17 19 22 25 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }