PC-Compounds ::= { { id { id cid 50884546 }, 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, 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, c, 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, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 19, 20, 7, 8, 10, 24, 19, 21, 31, 7, 9, 32, 33, 34, 35, 10, 13, 16, 17, 12, 12, 14, 15, 36, 14, 37, 38, 18, 39, 22, 40, 23, 41, 19, 31, 21, 26, 27, 25, 42, 25, 43, 30, 44, 45, 46, 28, 47, 29, 48, 29, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 11, lbottom 39, right 18, rtop 19, rbottom 31, parity same, 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 { { -38244, 10, -4 }, { 271, 10, -2 }, { 11689, 10, -4 }, { -24665, 10, -4 }, { -62859, 10, -4 }, { 47326, 10, -4 }, { 34138, 10, -4 }, { 13497, 10, -4 }, { 45294, 10, -4 }, { 5763, 10, -4 }, { -14343, 10, -4 }, { -8158, 10, -4 }, { 7312, 10, -4 }, { -6609, 10, -4 }, { -29013, 10, -4 }, { 4403, 10, -3 }, { 44678, 10, -4 }, { -3719, 10, -3 }, { -32742, 10, -4 }, { -29121, 10, -4 }, { -22494, 10, -4 }, { 42148, 10, -4 }, { 42794, 10, -4 }, { 8738, 10, -4 }, { 4153, 10, -3 }, { -27915, 10, -4 }, { -14379, 10, -4 }, { -19823, 10, -4 }, { -13135, 10, -4 }, { 16098, 10, -4 }, { -51443, 10, -4 }, { 53095, 10, -4 }, { 53425, 10, -4 }, { 36191, 10, -4 }, { 28372, 10, -4 }, { -14149, 10, -4 }, { 12931, 10, -4 }, { -11294, 10, -4 }, { -33253, 10, -4 }, { 44474, 10, -4 }, { 45663, 10, -4 }, { 41159, 10, -4 }, { 42404, 10, -4 }, { 11965, 10, -4 }, { -2002, 10, -4 }, { 40078, 10, -4 }, { -33106, 10, -4 }, { -9102, 10, -4 }, { -18751, 10, -4 }, { -688, 10, -3 }, { 14827, 10, -4 }, { 26765, 10, -4 }, { 12313, 10, -4 } }, y { { 10019, 10, -4 }, { -22873, 10, -4 }, { -10035, 10, -4 }, { 4705, 10, -4 }, { -18935, 10, -4 }, { -1594, 10, -3 }, { -235, 10, -2 }, { -23335, 10, -4 }, { -1293, 10, -4 }, { -16892, 10, -4 }, { -24433, 10, -4 }, { -17441, 10, -4 }, { -30326, 10, -4 }, { -30875, 10, -4 }, { -25006, 10, -4 }, { 788, 10, -3 }, { 3069, 10, -4 }, { -13899, 10, -4 }, { -487, 10, -4 }, { 22861, 10, -4 }, { 18093, 10, -4 }, { 21414, 10, -4 }, { 16602, 10, -4 }, { 3883, 10, -4 }, { 25776, 10, -4 }, { 36194, 10, -4 }, { 27006, 10, -4 }, { 44805, 10, -4 }, { 40292, 10, -4 }, { 9631, 10, -4 }, { -16961, 10, -4 }, { -17038, 10, -4 }, { -20372, 10, -4 }, { -34001, 10, -4 }, { -18997, 10, -4 }, { -12713, 10, -4 }, { -35737, 10, -4 }, { -36411, 10, -4 }, { -35029, 10, -4 }, { 4599, 10, -4 }, { -3966, 10, -4 }, { 28557, 10, -4 }, { 20041, 10, -4 }, { 8946, 10, -4 }, { 5562, 10, -4 }, { 36315, 10, -4 }, { 39786, 10, -4 }, { 23583, 10, -4 }, { 55164, 10, -4 }, { 47132, 10, -4 }, { 20478, 10, -4 }, { 7264, 10, -4 }, { 521, 10, -3 } }, z { { 9985, 10, -4 }, { 1719, 10, -4 }, { 20966, 10, -4 }, { -11289, 10, -4 }, { -3605, 10, -4 }, { -9494, 10, -4 }, { -10671, 10, -4 }, { 114, 10, -3 }, { -6465, 10, -4 }, { 10796, 10, -4 }, { -279, 10, -4 }, { 10085, 10, -4 }, { -9226, 10, -4 }, { -9934, 10, -4 }, { -1022, 10, -4 }, { -16896, 10, -4 }, { 6771, 10, -4 }, { -209, 10, -3 }, { -2339, 10, -4 }, { 2973, 10, -4 }, { -8377, 10, -4 }, { -14092, 10, -4 }, { 9575, 10, -4 }, { 21978, 10, -4 }, { -858, 10, -4 }, { 7211, 10, -4 }, { -15728, 10, -4 }, { -242, 10, -4 }, { -11566, 10, -4 }, { 33894, 10, -4 }, { -2921, 10, -4 }, { -18757, 10, -4 }, { -1518, 10, -4 }, { -13051, 10, -4 }, { -18863, 10, -4 }, { 17829, 10, -4 }, { -16779, 10, -4 }, { -18037, 10, -4 }, { -1147, 10, -4 }, { -27247, 10, -4 }, { 14995, 10, -4 }, { -22214, 10, -4 }, { 19864, 10, -4 }, { 12809, 10, -4 }, { 23316, 10, -4 }, { 1326, 10, -4 }, { 16044, 10, -4 }, { -24584, 10, -4 }, { 2868, 10, -4 }, { -17235, 10, -4 }, { 34431, 10, -4 }, { 33468, 10, -4 }, { 43173, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "03086FC200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 941399, 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 { 40675, 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 17838906932506146873", "10670039 82 18336273388036393510", "12788726 201 18190187965191879588", "12925494 130 18051978013445554017", "12978246 48 18262802861222054812", "13122387 1 18408042927029014692", "13617811 41 18339632464805333101", "13642711 20 17274812554815174386", "14251751 93 18337951190797906868", "14251757 17 18131349722213382488", "14251764 38 18409173199349064908", "14289585 56 15820200117622973616", "14840074 17 18260840319050423721", "14910302 57 18130502024222680632", "14955137 171 18121787394431167155", "15001296 14 18334010566778217173", "15082195 135 17470706825099019621", "151778 21 17691125933534365465", "15961568 22 18337390560163645030", "15975801 100 17243024445501499476", "17921350 177 16813472632502919820", "17977149 70 18412265043036966336", "19611394 137 17826243075242453819", "19930381 70 16247165363249551510", "20764821 26 18337954467895182156", "21857420 4 15470247101178298086", "25019877 29 15616913147798472442", "508706 21 18336831888213830886", "5895379 119 18336818698701535274", "6004065 56 18124310765000572535", "6287921 2 18265061236239974916", "7808743 9 18049163263746233119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62011, 10, -2 }, { 1067, 10, -2 }, { 541, 10, -2 }, { 193, 10, -2 }, { 223, 10, -2 }, { 34, 10, -1 }, { 145, 10, -2 }, { -15, 10, -2 }, { -248, 10, -2 }, { -301, 10, -2 }, { -149, 10, -2 }, { 145, 10, -2 }, { 7, 10, -1 }, { 13, 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 { 1334092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 112, 94, 137, 160, 77, 108, 141, 129, 64, 143, 119, 136, 100, 37, 139, 36, 74, 31, 69, 99, 121, 148, 89, 152, 68, 33, 44, 29, 151, 52, 73, 75, 62, 101, 71, 132, 131, 4, 135, 47, 106, 72, 39, 109, 88, 78, 2, 96, 103, 66, 118, 138, 51, 34, 70, 140, 54, 150, 128, 85, 104, 6, 145, 157, 95, 147, 42, 21, 102, 91, 125, 27, 146, 90, 65, 124, 63, 105, 17, 83, 35, 13, 81, 120, 114, 130, 142, 156, 110, 30, 24, 23, 48, 76, 144, 38, 32, 93, 43, 79, 98, 7, 113, 134, 8, 158, 11, 18, 12, 122, 55, 20, 117, 82, 25, 19, 46, 49, 59, 80, 45, 1, 40, 28, 97, 84, 133, 92, 159, 123, 111, 153, 87, 115, 5, 67, 61, 149, 9, 14, 126, 16, 50, 57, 154, 58, 15, 60, 10, 53, 56, 155, 127, 116, 26, 41, 86, 107, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.08", "10 0.08", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.11", "19 0.33", "2 -0.36", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 0.28", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "31 0.49", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "6 0.14", "7 0.28", "8 0.08", "9 -0.14" } }, { 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 { 8, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 19 20 21 rings", "6 20 21 26 27 28 29 rings", "6 8 10 11 12 13 14 rings", "6 9 16 17 22 23 25 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }