PC-Compounds ::= { { id { id cid 27901 }, 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 }, element { s, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 12, 20, 7, 8, 11, 4, 9, 10, 5, 6, 21, 7, 22, 23, 8, 24, 25, 26, 27, 28, 29, 12, 30, 31, 13, 14, 32, 33, 34, 15, 16, 35, 17, 36, 19, 37, 18, 38, 18, 39, 40, 20, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -3899, 10, -3 }, { 39285, 10, -4 }, { -1325, 10, -4 }, { 10522, 10, -4 }, { 16369, 10, -4 }, { 20859, 10, -4 }, { 29717, 10, -4 }, { 34054, 10, -4 }, { -11899, 10, -4 }, { -2672, 10, -4 }, { 52144, 10, -4 }, { -23238, 10, -4 }, { -8494, 10, -4 }, { 1776, 10, -4 }, { -22558, 10, -4 }, { -9845, 10, -4 }, { 423, 10, -4 }, { -5388, 10, -4 }, { -35447, 10, -4 }, { -45293, 10, -4 }, { 7992, 10, -4 }, { 18373, 10, -4 }, { 942, 10, -3 }, { 17041, 10, -4 }, { 2283, 10, -3 }, { 28033, 10, -4 }, { 33751, 10, -4 }, { 41263, 10, -4 }, { 32578, 10, -4 }, { -1555, 10, -3 }, { -771, 10, -3 }, { 56297, 10, -4 }, { 51302, 10, -4 }, { 59438, 10, -4 }, { -12062, 10, -4 }, { 6243, 10, -4 }, { -1344, 10, -3 }, { -1438, 10, -3 }, { 3874, 10, -4 }, { -6448, 10, -4 }, { -374, 10, -2 }, { -55886, 10, -4 } }, y { { -7162, 10, -4 }, { -8303, 10, -4 }, { -869, 10, -4 }, { -8435, 10, -4 }, { -3266, 10, -4 }, { -7275, 10, -4 }, { -10043, 10, -4 }, { -13936, 10, -4 }, { -7535, 10, -4 }, { 12555, 10, -4 }, { -14403, 10, -4 }, { -12674, 10, -4 }, { 1596, 10, -3 }, { 22745, 10, -4 }, { -21525, 10, -4 }, { 29341, 10, -4 }, { 36126, 10, -4 }, { 39424, 10, -4 }, { -23951, 10, -4 }, { -16775, 10, -4 }, { -19037, 10, -4 }, { 7516, 10, -4 }, { -5112, 10, -4 }, { -119, 10, -2 }, { 3239, 10, -4 }, { -20696, 10, -4 }, { -556, 10, -3 }, { -12297, 10, -4 }, { -2478, 10, -3 }, { -741, 10, -4 }, { -16098, 10, -4 }, { -9857, 10, -4 }, { -25208, 10, -4 }, { -12677, 10, -4 }, { 8237, 10, -4 }, { 20354, 10, -4 }, { -26151, 10, -4 }, { 31909, 10, -4 }, { 43979, 10, -4 }, { 49843, 10, -4 }, { -30622, 10, -4 }, { -16718, 10, -4 } }, z { { 8466, 10, -4 }, { -2535, 10, -4 }, { 6131, 10, -4 }, { 2742, 10, -4 }, { -10395, 10, -4 }, { 1394, 10, -3 }, { -13554, 10, -4 }, { 999, 10, -3 }, { 13699, 10, -4 }, { 2418, 10, -4 }, { -5912, 10, -4 }, { 5239, 10, -4 }, { -9857, 10, -4 }, { 10931, 10, -4 }, { -5087, 10, -4 }, { -13557, 10, -4 }, { 7233, 10, -4 }, { -5013, 10, -4 }, { -10653, 10, -4 }, { -4225, 10, -4 }, { 1429, 10, -4 }, { -10116, 10, -4 }, { -18679, 10, -4 }, { 23123, 10, -4 }, { 1637, 10, -3 }, { -15619, 10, -4 }, { -22717, 10, -4 }, { 18092, 10, -4 }, { 9089, 10, -4 }, { 21517, 10, -4 }, { 19162, 10, -4 }, { -14975, 10, -4 }, { -7544, 10, -4 }, { 208, 10, -3 }, { -16626, 10, -4 }, { 20549, 10, -4 }, { -8629, 10, -4 }, { -23086, 10, -4 }, { 13895, 10, -4 }, { -789, 10, -3 }, { -18949, 10, -4 }, { -6374, 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 "00006CFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586033, 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 { 25373, 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 { "104564 63 18261672558894267939", "10764073 3 15550265803656323779", "11069576 57 17123363851399459335", "11265709 11 18410865368617811126", "11578080 2 17678146426206441244", "12553582 1 18407755949967115227", "12788726 201 18261108513545104826", "13004483 165 18410848837436771674", "13009979 54 18059305382555637563", "13134695 92 18265053707457554717", "133893 2 17977401747452366897", "13583140 156 17771315627915759938", "13681431 1 18193844957649683369", "13899415 180 18266722731622478535", "14004458 79 18338240353628888485", "14181834 199 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18270969075999876179", "266924 1 17750789940057377226", "283562 15 18334297518217785226", "352729 6 17473812940603054971", "4017518 198 17335904973262958844", "4409770 3 18192984929398628087", "497634 4 17631750287605896106", "532947 4 17906461283172740308", "57100710 210 18340206280947236566", "57262259 84 18341051804897885460", "5845 1 13161394852987151240", "6138700 20 18050854613663228364", "6442390 28 17408262273585139641", "68521 5 18335702697934745250", "6992083 37 18200613435777761387", "70251023 43 18410019827566277922", "7164475 11 18189893119950275842", "7364860 26 17982171424667269897", "7471813 234 18334297591295097646", "81228 2 18265351524457766056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40548, 10, -2 }, { 734, 10, -2 }, { 413, 10, -2 }, { 143, 10, -2 }, { 272, 10, -2 }, { 575, 10, -2 }, { 1, 10, -2 }, { -877, 10, -2 }, { -119, 10, -2 }, { -148, 10, -2 }, { -71, 10, -2 }, { 16, 10, -2 }, { 4, 10, -2 }, { -1, 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 { 842141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2326, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 50, 14, 19, 20, 42, 16, 38, 66, 58, 64, 9, 37, 36, 33, 26, 63, 34, 17, 30, 68, 54, 51, 40, 4, 57, 32, 59, 41, 35, 31, 21, 27, 60, 55, 47, 13, 24, 46, 56, 15, 44, 7, 5, 10, 22, 12, 43, 49, 25, 61, 45, 8, 3, 48, 11, 52, 23, 29, 39, 65, 2, 6, 28, 67, 18, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 0.1", "11 0.27", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.11", "3 -0.84", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.37", "40 0.15", "41 0.15", "42 0.15", "7 0.27", "8 0.27", "9 0.55" } }, { 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 { 52, 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 { "5", "1 2 cation", "1 3 cation", "5 1 12 15 19 20 rings", "6 10 13 14 16 17 18 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 20, 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 } } }