PC-Compounds ::= { { id { id cid 59664128 }, 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 }, element { s, o, o, n, 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, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 15, 15, 16, 16, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 17, 20, 9, 11, 14, 17, 21, 6, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 38, 15, 16, 14, 18, 19, 14, 17, 39, 40, 18, 41, 19, 42, 43, 44, 21, 22, 23, 24, 45, 25, 46, 25, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 48553, 10, -4 }, { -41068, 10, -4 }, { 18225, 10, -4 }, { 43033, 10, -4 }, { -73212, 10, -4 }, { -86732, 10, -4 }, { -63168, 10, -4 }, { -967, 10, -2 }, { -5001, 10, -3 }, { -110177, 10, -4 }, { -27682, 10, -4 }, { -442, 10, -4 }, { 23408, 10, -4 }, { 13756, 10, -4 }, { -18914, 10, -4 }, { -2283, 10, -3 }, { 3788, 10, -3 }, { -5295, 10, -4 }, { -9211, 10, -4 }, { 6142, 10, -3 }, { 56529, 10, -4 }, { 74873, 10, -4 }, { 65439, 10, -4 }, { 83479, 10, -4 }, { 78845, 10, -4 }, { -7481, 10, -3 }, { -68984, 10, -4 }, { -85155, 10, -4 }, { -91022, 10, -4 }, { -61293, 10, -4 }, { -67327, 10, -4 }, { -98082, 10, -4 }, { -92737, 10, -4 }, { -46066, 10, -4 }, { -51701, 10, -4 }, { -109187, 10, -4 }, { -114542, 10, -4 }, { -117153, 10, -4 }, { 22345, 10, -4 }, { 20471, 10, -4 }, { -22647, 10, -4 }, { -29273, 10, -4 }, { 1131, 10, -4 }, { -5668, 10, -4 }, { 78562, 10, -4 }, { 61925, 10, -4 }, { 93931, 10, -4 }, { 85685, 10, -4 } }, y { { -15448, 10, -4 }, { -13391, 10, -4 }, { 4972, 10, -4 }, { 8456, 10, -4 }, { 5791, 10, -4 }, { 5371, 10, -4 }, { -4397, 10, -4 }, { 15736, 10, -4 }, { -3829, 10, -4 }, { 1443, 10, -3 }, { -10562, 10, -4 }, { -481, 10, -3 }, { -6985, 10, -4 }, { -18, 10, -2 }, { -15265, 10, -4 }, { -2985, 10, -4 }, { -3431, 10, -4 }, { -12388, 10, -4 }, { -11, 10, -3 }, { -3972, 10, -4 }, { 8305, 10, -4 }, { -5708, 10, -4 }, { 19214, 10, -4 }, { 5248, 10, -4 }, { 17557, 10, -4 }, { 4015, 10, -4 }, { 15872, 10, -4 }, { 6958, 10, -4 }, { -4666, 10, -4 }, { -2606, 10, -4 }, { -14526, 10, -4 }, { 14463, 10, -4 }, { 25827, 10, -4 }, { 6379, 10, -4 }, { -6184, 10, -4 }, { 15914, 10, -4 }, { 4541, 10, -4 }, { 21939, 10, -4 }, { -17872, 10, -4 }, { -2544, 10, -4 }, { -21163, 10, -4 }, { 627, 10, -4 }, { -16226, 10, -4 }, { 5762, 10, -4 }, { -15288, 10, -4 }, { 28874, 10, -4 }, { 4119, 10, -4 }, { 25966, 10, -4 } }, z { { 729, 10, -4 }, { -245, 10, -4 }, { 1279, 10, -3 }, { -7229, 10, -4 }, { 299, 10, -3 }, { -4188, 10, -4 }, { -2371, 10, -4 }, { 1013, 10, -4 }, { 5279, 10, -4 }, { -5923, 10, -4 }, { 625, 10, -4 }, { 2389, 10, -4 }, { -7505, 10, -4 }, { 33, 10, -2 }, { -9153, 10, -4 }, { 11284, 10, -4 }, { -5121, 10, -4 }, { -827, 10, -3 }, { 12166, 10, -4 }, { 539, 10, -4 }, { -4027, 10, -4 }, { 417, 10, -3 }, { -4984, 10, -4 }, { 3128, 10, -4 }, { -1387, 10, -4 }, { 13698, 10, -4 }, { 2053, 10, -4 }, { -14928, 10, -4 }, { -3074, 10, -4 }, { -13031, 10, -4 }, { -1711, 10, -4 }, { 11812, 10, -4 }, { -592, 10, -4 }, { 4404, 10, -4 }, { 15851, 10, -4 }, { -16723, 10, -4 }, { -4193, 10, -4 }, { -2086, 10, -4 }, { -8216, 10, -4 }, { -17094, 10, -4 }, { -1748, 10, -3 }, { 19245, 10, -4 }, { -16127, 10, -4 }, { 20597, 10, -4 }, { 7703, 10, -4 }, { -8499, 10, -4 }, { 5887, 10, -4 }, { -2131, 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 "038E670000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 543325, 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 { 40668, 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 { "10076449 9 15913609459242780897", "106641 1 13479135692549143173", "10883706 142 17385443220268970419", "11135609 127 18270397321395620700", "11211813 74 18131345345484043632", "11463208 3 8862673408349035592", "11646440 116 15864068789161914614", "12236239 1 18271527589668851158", "12539745 222 10809337838084523479", "12838862 33 17346591972010672922", "13553643 46 18040714762633909597", "14150022 121 14129329660494665887", "14251764 18 17632583746619514227", "14251764 46 18410855460133443043", "14344974 52 18410008867574181133", "15183329 4 17847066592225066259", "15439362 3 17981041135753283536", "15461852 350 17703787059785032087", "155225 1 18409166590117582925", "15690457 1 10447928365205921869", "15706992 2 17894922823809740885", "16120349 18 18411134762147027756", "1818759 1 10519983773517128373", "20105231 36 12107781887442184424", "20812841 46 17821725014796872034", "21150785 3 14908181949647610603", "21781055 127 16081942429369097830", "21792934 111 18131061637730487288", "22224240 67 16225766333385229963", "23559900 14 16629957849752777682", "23576562 1 17345744339362606021", "246663 6 8286200552668347023", "249057 3 15769769178911766789", "3178227 256 14057004931388864231", "335352 9 17418089923900141715", "3633792 109 18412267207415523290", "395649 100 18335418020432613007", "4073 2 17968382368098259714", "4093350 32 17313095324701166874", "4325135 7 18131073753806627492", "5385378 56 15864342528712692970", "54039377 194 10303807688773642185", "59682541 35 12251907005645451853", "636775 8 15410604918939487045", "67123 10 18410292524051542623", "9663363 56 16702299053961845402", "9953998 17 16515688858332749163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50162, 10, -2 }, { 3363, 10, -2 }, { 161, 10, -2 }, { 96, 10, -2 }, { 5571, 10, -2 }, { 33, 10, -2 }, { -1, 10, -1 }, { 2071, 10, -2 }, { 305, 10, -2 }, { -56, 10, -2 }, { 28, 10, -2 }, { 12, 10, -2 }, { -5, 10, -2 }, { -18, 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 { 1046047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2859, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 41, 34, 88, 44, 27, 87, 9, 16, 76, 2, 13, 37, 31, 8, 15, 52, 35, 12, 30, 77, 86, 65, 32, 46, 78, 24, 43, 61, 3, 63, 6, 58, 48, 47, 4, 54, 38, 68, 25, 83, 75, 20, 22, 81, 10, 80, 74, 50, 73, 84, 11, 18, 90, 79, 14, 49, 89, 51, 72, 19, 21, 59, 29, 82, 91, 33, 66, 7, 23, 64, 39, 69, 45, 56, 57, 62, 36, 40, 53, 60, 5, 71, 67, 28, 70, 55, 26, 85, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "11 0.08", "12 0.09", "13 0.24", "14 0.42", "15 -0.15", "16 -0.15", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "9 0.28" } }, { 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 { 9, 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 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 5 6 7 8 hydrophobe", "5 1 4 17 20 21 rings", "6 11 12 15 16 18 19 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 } } }