PC-Compounds ::= { { id { id cid 3948286 }, 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 }, element { s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 30, 31, 33, 33, 33 }, aid2 { 9, 13, 15, 16, 29, 51, 29, 32, 33, 32, 9, 14, 9, 11, 12, 11, 18, 19, 34, 29, 35, 36, 14, 22, 23, 20, 21, 17, 37, 38, 24, 25, 20, 39, 21, 40, 41, 42, 26, 43, 27, 44, 30, 45, 31, 46, 27, 47, 48, 30, 31, 32, 49, 50, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 11, rtop 10, rbottom 34, parity any, 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, 54 }, conformers { { x { { 59906, 10, -4 }, { -28137, 10, -4 }, { 21364, 10, -4 }, { 29759, 10, -4 }, { -95569, 10, -4 }, { -98946, 10, -4 }, { 56771, 10, -4 }, { 36381, 10, -4 }, { 50362, 10, -4 }, { 1315, 10, -3 }, { 2783, 10, -3 }, { 29927, 10, -4 }, { 74058, 10, -4 }, { 70374, 10, -4 }, { -14549, 10, -4 }, { -3504, 10, -3 }, { -4979, 10, -3 }, { 595, 10, -3 }, { 6738, 10, -4 }, { -7978, 10, -4 }, { -7191, 10, -4 }, { 87455, 10, -4 }, { 80476, 10, -4 }, { -57309, 10, -4 }, { -55806, 10, -4 }, { 97255, 10, -4 }, { 93833, 10, -4 }, { -77123, 10, -4 }, { 27307, 10, -4 }, { -7102, 10, -3 }, { -69517, 10, -4 }, { -91422, 10, -4 }, { -109499, 10, -4 }, { 31752, 10, -4 }, { 36593, 10, -4 }, { 20528, 10, -4 }, { -32015, 10, -4 }, { -33059, 10, -4 }, { 10958, 10, -4 }, { 12355, 10, -4 }, { -1303, 10, -3 }, { -12255, 10, -4 }, { 90201, 10, -4 }, { 77915, 10, -4 }, { -52654, 10, -4 }, { -4997, 10, -3 }, { 107686, 10, -4 }, { 101592, 10, -4 }, { -76761, 10, -4 }, { -73835, 10, -4 }, { 19391, 10, -4 }, { -111222, 10, -4 }, { -115477, 10, -4 }, { -112371, 10, -4 } }, y { { 13892, 10, -4 }, { -6757, 10, -4 }, { 35482, 10, -4 }, { 23267, 10, -4 }, { 9669, 10, -4 }, { -11688, 10, -4 }, { -11452, 10, -4 }, { 1649, 10, -4 }, { -29, 10, -4 }, { -7908, 10, -4 }, { -8324, 10, -4 }, { 14295, 10, -4 }, { 4042, 10, -4 }, { -928, 10, -3 }, { -7134, 10, -4 }, { -1872, 10, -4 }, { -194, 10, -3 }, { -3245, 10, -4 }, { -12191, 10, -4 }, { -2855, 10, -4 }, { -11801, 10, -4 }, { 7833, 10, -4 }, { -19139, 10, -4 }, { -13225, 10, -4 }, { 9274, 10, -4 }, { -212, 10, -3 }, { -15436, 10, -4 }, { -2085, 10, -4 }, { 24495, 10, -4 }, { -13299, 10, -4 }, { 9201, 10, -4 }, { -215, 10, -3 }, { 1083, 10, -3 }, { -17597, 10, -4 }, { 18752, 10, -4 }, { 12219, 10, -4 }, { 8432, 10, -4 }, { -8237, 10, -4 }, { 89, 10, -4 }, { -15852, 10, -4 }, { 864, 10, -4 }, { -15147, 10, -4 }, { 1821, 10, -3 }, { -29571, 10, -4 }, { -22025, 10, -4 }, { 18108, 10, -4 }, { 6, 10, -2 }, { -2304, 10, -3 }, { -22195, 10, -4 }, { 18154, 10, -4 }, { 42249, 10, -4 }, { 20739, 10, -4 }, { 9836, 10, -4 }, { 3258, 10, -4 } }, z { { -366, 10, -4 }, { 2365, 10, -4 }, { 3898, 10, -4 }, { -13353, 10, -4 }, { 6895, 10, -4 }, { -1003, 10, -4 }, { 3249, 10, -4 }, { 3579, 10, -4 }, { 24, 10, -2 }, { 455, 10, -4 }, { -23, 10, -3 }, { 9404, 10, -4 }, { -491, 10, -4 }, { 1611, 10, -4 }, { 1735, 10, -4 }, { -9128, 10, -4 }, { -6379, 10, -4 }, { -10445, 10, -4 }, { 11984, 10, -4 }, { -98, 10, -2 }, { 12628, 10, -4 }, { -2318, 10, -4 }, { 1891, 10, -4 }, { -9449, 10, -4 }, { -779, 10, -4 }, { -1995, 10, -4 }, { 8, 10, -3 }, { -1269, 10, -4 }, { -1446, 10, -4 }, { -6886, 10, -4 }, { 1786, 10, -4 }, { 1389, 10, -4 }, { 9988, 10, -4 }, { -4376, 10, -4 }, { 16888, 10, -4 }, { 14606, 10, -4 }, { -11426, 10, -4 }, { -17854, 10, -4 }, { -19497, 10, -4 }, { 20537, 10, -4 }, { -18646, 10, -4 }, { 2164, 10, -3 }, { -3943, 10, -4 }, { 3505, 10, -4 }, { -13803, 10, -4 }, { 1663, 10, -4 }, { -3387, 10, -4 }, { 299, 10, -4 }, { -9338, 10, -4 }, { 6171, 10, -4 }, { -2925, 10, -4 }, { 14272, 10, -4 }, { 879, 10, -4 }, { 17343, 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 "003C3EFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 992853, 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 { 50878, 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 { "10 15 14056998321350020674", "10076449 9 17385441007864895820", "10165383 225 17240199941810935010", "106641 1 14706927345494297027", "10883706 142 18413109464278389439", "12013929 2 18261108557417430357", "12013929 94 11097862891520075689", "12089408 11 18201717379764385287", "12522641 33 18411981342967048591", "12664476 115 18202279191778625169", "12838862 33 13398627234216487597", "14118638 360 15267073505557541567", "14251764 46 17603304847420666435", "14294032 229 16988018076282723353", "14849402 71 18261956348679627085", "15061470 23 18272650142909908073", "15065858 18 13254792438928138359", "15131766 46 16841610634661307856", "15347591 1 18120377815633103298", "15392192 104 13767923520563570128", "15439362 3 18051969514449009024", "15510794 2 18260833704263036251", "15840311 113 18260269685827973204", "15849732 13 17917990594887311038", "19301679 30 18058168320514199502", "20105231 36 17385722495436851579", "21781055 127 17560805390477013067", "21792934 111 14189567538514093954", "21792961 116 16558753399845317027", "232437 2 18410573980936085895", "24893992 56 17968096451565767043", "249057 3 18271803553221443358", "3092352 35 18272086106804969255", "335352 9 18333733533435409382", "335507 130 17917991716143184183", "5758199 1 18040150713104867883", "58083652 198 13542461007446240482", "58902169 19 18200869685873537637", "59520647 119 18191865617883310885", "6691757 9 13840273559690015025", "67123 10 18408885135360155279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64865, 10, -2 }, { 3793, 10, -2 }, { 204, 10, -2 }, { 98, 10, -2 }, { 3966, 10, -2 }, { 145, 10, -2 }, { 0, 10, 0 }, { -315, 10, -2 }, { -257, 10, -2 }, { -219, 10, -2 }, { -6, 10, -2 }, { 6, 10, -1 }, { -1, 10, -2 }, { -132, 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 { 1406116, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3557, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 36, 37, 38, 24, 42, 43, 11, 14, 28, 6, 23, 27, 30, 34, 25, 33, 29, 8, 41, 35, 18, 12, 26, 16, 39, 10, 13, 31, 17, 22, 32, 20, 19, 21, 15, 9, 4, 5, 2, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.08", "10 0.03", "11 -0.18", "12 0.2", "13 0.04", "14 0.23", "15 0.08", "16 0.42", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "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 0.09", "29 0.66", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.63", "33 0.28", "34 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 -0.43", "50 0.15", "51 0.5", "6 -0.57", "7 -0.57", "8 -0.09", "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 { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 29 anion", "5 1 7 9 13 14 rings", "6 10 15 18 19 20 21 rings", "6 13 14 22 23 26 27 rings", "6 17 24 25 28 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }