PC-Compound ::= { id { id cid 3453677 }, 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, 54, 55, 56, 57, 58, 59 }, element { s, o, o, 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, h, h, h, h, h, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 14, 18, 15, 29, 30, 7, 10, 11, 9, 14, 15, 14, 17, 8, 31, 32, 9, 33, 34, 35, 36, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 45, 46, 16, 20, 21, 18, 19, 47, 22, 23, 24, 48, 25, 49, 27, 50, 28, 51, 26, 52, 26, 53, 54, 29, 55, 29, 56, 57, 58, 59 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 1162, 10, -4 }, { 1761, 10, -4 }, { 78667, 10, -4 }, { -40692, 10, -4 }, { -9672, 10, -4 }, { 14865, 10, -4 }, { -41435, 10, -4 }, { -27973, 10, -4 }, { -22456, 10, -4 }, { -53968, 10, -4 }, { -34829, 10, -4 }, { -63343, 10, -4 }, { -33382, 10, -4 }, { 2685, 10, -4 }, { -8527, 10, -4 }, { -2113, 10, -3 }, { 2373, 10, -3 }, { 18173, 10, -4 }, { 37838, 10, -4 }, { -2705, 10, -3 }, { -2711, 10, -3 }, { 45636, 10, -4 }, { 43762, 10, -4 }, { -38953, 10, -4 }, { -39011, 10, -4 }, { -44932, 10, -4 }, { 59355, 10, -4 }, { 57481, 10, -4 }, { 65277, 10, -4 }, { 84073, 10, -4 }, { -44851, 10, -4 }, { -48593, 10, -4 }, { -29287, 10, -4 }, { -20655, 10, -4 }, { -22004, 10, -4 }, { -29736, 10, -4 }, { -58167, 10, -4 }, { -53535, 10, -4 }, { -24676, 10, -4 }, { -4014, 10, -3 }, { -64505, 10, -4 }, { -60588, 10, -4 }, { -73346, 10, -4 }, { -26911, 10, -4 }, { -42932, 10, -4 }, { -28733, 10, -4 }, { 22891, 10, -4 }, { -22473, 10, -4 }, { -22523, 10, -4 }, { 41364, 10, -4 }, { 37891, 10, -4 }, { -43563, 10, -4 }, { -43653, 10, -4 }, { -54195, 10, -4 }, { 65375, 10, -4 }, { 61435, 10, -4 }, { 79936, 10, -4 }, { 82898, 10, -4 }, { 94828, 10, -4 } }, y { { 19103, 10, -4 }, { -26007, 10, -4 }, { 936, 10, -4 }, { 25014, 10, -4 }, { -5317, 10, -4 }, { -2277, 10, -4 }, { 13282, 10, -4 }, { 6054, 10, -4 }, { 1108, 10, -4 }, { 28544, 10, -4 }, { 36337, 10, -4 }, { 32323, 10, -4 }, { 48444, 10, -4 }, { 2247, 10, -4 }, { -19385, 10, -4 }, { -2699, 10, -3 }, { 8289, 10, -4 }, { 2065, 10, -3 }, { 6395, 10, -4 }, { -32593, 10, -4 }, { -28566, 10, -4 }, { 16661, 10, -4 }, { -5709, 10, -4 }, { -39772, 10, -4 }, { -35745, 10, -4 }, { -41347, 10, -4 }, { 14825, 10, -4 }, { -7545, 10, -4 }, { 2721, 10, -4 }, { -1168, 10, -3 }, { 15748, 10, -4 }, { 5989, 10, -4 }, { -2345, 10, -4 }, { 12509, 10, -4 }, { 9085, 10, -4 }, { -5824, 10, -4 }, { 19972, 10, -4 }, { 36523, 10, -4 }, { 33688, 10, -4 }, { 39033, 10, -4 }, { 24481, 10, -4 }, { 41666, 10, -4 }, { 33999, 10, -4 }, { 55865, 10, -4 }, { 53413, 10, -4 }, { 45809, 10, -4 }, { 30307, 10, -4 }, { -31422, 10, -4 }, { -2436, 10, -3 }, { 26165, 10, -4 }, { -13835, 10, -4 }, { -44133, 10, -4 }, { -36995, 10, -4 }, { -46941, 10, -4 }, { 22843, 10, -4 }, { -17183, 10, -4 }, { -19857, 10, -4 }, { -13415, 10, -4 }, { -11354, 10, -4 } }, z { { -663, 10, -3 }, { -15, 10, -3 }, { 4346, 10, -4 }, { -1489, 10, -4 }, { -3864, 10, -4 }, { -1794, 10, -4 }, { 7135, 10, -4 }, { 8137, 10, -4 }, { -5221, 10, -4 }, { -6552, 10, -4 }, { 5704, 10, -4 }, { 4792, 10, -4 }, { -336, 10, -3 }, { -379, 10, -3 }, { -1485, 10, -4 }, { -233, 10, -4 }, { -2545, 10, -4 }, { -5093, 10, -4 }, { -771, 10, -4 }, { -11551, 10, -4 }, { 12269, 10, -4 }, { 4557, 10, -4 }, { -4376, 10, -4 }, { -10369, 10, -4 }, { 13453, 10, -4 }, { 2134, 10, -4 }, { 6278, 10, -4 }, { -2655, 10, -4 }, { 2673, 10, -4 }, { 451, 10, -4 }, { 17269, 10, -4 }, { 3104, 10, -4 }, { 1501, 10, -3 }, { 13119, 10, -4 }, { -12702, 10, -4 }, { -9542, 10, -4 }, { -11977, 10, -4 }, { -1404, 10, -3 }, { 887, 10, -3 }, { 14902, 10, -4 }, { 12324, 10, -4 }, { 976, 10, -3 }, { 617, 10, -4 }, { 1452, 10, -4 }, { -5312, 10, -4 }, { -12924, 10, -4 }, { -6263, 10, -4 }, { -2134, 10, -3 }, { 21179, 10, -4 }, { 765, 10, -3 }, { -8593, 10, -4 }, { -19182, 10, -4 }, { 23192, 10, -4 }, { 3057, 10, -4 }, { 10468, 10, -4 }, { -5675, 10, -4 }, { 6452, 10, -4 }, { -10299, 10, -4 }, { 2479, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0034B2ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 901498, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10050765 1 18338517564494968964", "100830 39 18410855460165364465", "10119406 146 18270120098198721686", "10411042 1 18050567636701367335", "11545043 162 18201154455696734554", "11991303 11 18260552186795004245", "12107183 9 18191577550484306530", "12758862 11 18201433650231051264", "12760667 363 18192429886079974594", "12788726 201 18047486800502878079", "12977781 61 17774461402963801943", "13073987 5 18266176309394126472", "13540713 5 17970081121725847060", "14118638 360 18117278280118523156", "14347332 77 18267586999185512454", "14790565 3 17978510836614710549", "14866123 147 18408603664741702595", "15021287 119 17095530599558253748", "15042514 8 18337677524509525161", "15347590 135 18057339305964143473", "15347591 1 18339923814376373144", "15420108 30 18191862332532892037", "15439362 3 18124877846179333919", "15890870 6 18266456504176086893", "15927050 60 18338514119292829087", "16087824 20 18411418424480611871", "19301679 30 18193003831418757611", "21236236 1 18339079392612301086", "21639891 77 18130227163659435681", "21703447 108 18052807337043177352", "23522609 53 17823158795308731636", "23929065 36 18269539693524303633", "3504750 166 18200594838063941759", "4073 2 18410854370113752000", "4409770 3 18411697725724037127", "5104073 3 18339634646965172696", "513202 73 18339084920541237939", "5969126 39 18128529552271895063", "59755656 520 18336820901376641117", "6009941 240 18343018883404417640", "79837 15 18338244769435692905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 59455, 10, -2 }, { 1781, 10, -2 }, { 614, 10, -2 }, { 97, 10, -2 }, { 3606, 10, -2 }, { 7, 10, -1 }, { -6, 10, -2 }, { -322, 10, -2 }, { -257, 10, -2 }, { -1591, 10, -2 }, { 8, 10, -2 }, { -76, 10, -2 }, { 42, 10, -2 }, { 27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1241512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3398, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 52, 43, 26, 8, 45, 20, 11, 46, 32, 28, 9, 17, 37, 14, 38, 25, 49, 40, 39, 2, 51, 33, 41, 47, 29, 31, 44, 19, 34, 6, 16, 48, 42, 22, 4, 13, 7, 21, 24, 10, 30, 18, 35, 3, 12, 5, 36, 15, 23, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.08", "10 0.27", "11 0.27", "14 0.44", "15 0.54", "16 0.09", "17 0.17", "18 -0.11", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "4 -0.81", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 0.27", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 1 6 14 17 18 rings", "6 16 20 21 24 25 26 rings", "6 19 22 23 27 28 29 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 1 } }