PC-Compounds ::= { { id { id cid 1084673 }, 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 }, element { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 23, 26, 22, 8, 9, 27, 9, 11, 13, 21, 34, 15, 22, 35, 16, 21, 11, 12, 10, 14, 18, 17, 15, 28, 14, 16, 29, 19, 20, 19, 30, 20, 31, 32, 33, 36, 23, 24, 25, 37, 26, 38, 39 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -64461, 10, -4 }, { -36314, 10, -4 }, { 10256, 10, -4 }, { 15542, 10, -4 }, { 58931, 10, -4 }, { -38297, 10, -4 }, { 73781, 10, -4 }, { -1709, 10, -4 }, { 20246, 10, -4 }, { 3419, 10, -3 }, { 1858, 10, -4 }, { -14941, 10, -4 }, { 51723, 10, -4 }, { 3813, 10, -3 }, { -2487, 10, -3 }, { 61215, 10, -4 }, { -8246, 10, -4 }, { 4348, 10, -3 }, { -21603, 10, -4 }, { 5708, 10, -3 }, { 72046, 10, -4 }, { -43112, 10, -4 }, { -57802, 10, -4 }, { -668, 10, -2 }, { -80072, 10, -4 }, { -80249, 10, -4 }, { 11333, 10, -4 }, { -16482, 10, -4 }, { 31189, 10, -4 }, { -5809, 10, -4 }, { 40335, 10, -4 }, { -29438, 10, -4 }, { 64222, 10, -4 }, { 5521, 10, -3 }, { -44991, 10, -4 }, { 7978, 10, -3 }, { -64485, 10, -4 }, { -89035, 10, -4 }, { -88895, 10, -4 } }, y { { 22197, 10, -4 }, { 16402, 10, -4 }, { 1581, 10, -4 }, { -1963, 10, -3 }, { 2327, 10, -3 }, { -6469, 10, -4 }, { 8371, 10, -4 }, { -4973, 10, -4 }, { -7596, 10, -4 }, { -3949, 10, -4 }, { -18195, 10, -4 }, { -606, 10, -4 }, { 11916, 10, -4 }, { 8956, 10, -4 }, { -10261, 10, -4 }, { 2765, 10, -4 }, { -27762, 10, -4 }, { -13351, 10, -4 }, { -23604, 10, -4 }, { -10155, 10, -4 }, { 20657, 10, -4 }, { 6385, 10, -4 }, { 7463, 10, -4 }, { -2092, 10, -4 }, { 2803, 10, -4 }, { 15878, 10, -4 }, { 1143, 10, -3 }, { 9858, 10, -4 }, { 16443, 10, -4 }, { -38152, 10, -4 }, { -23362, 10, -4 }, { -31002, 10, -4 }, { -17527, 10, -4 }, { 32014, 10, -4 }, { -13925, 10, -4 }, { 2809, 10, -3 }, { -12089, 10, -4 }, { -2963, 10, -4 }, { 22023, 10, -4 } }, z { { 3654, 10, -4 }, { -3724, 10, -4 }, { -1382, 10, -4 }, { 2635, 10, -4 }, { 4698, 10, -4 }, { 699, 10, -4 }, { -2477, 10, -4 }, { 6, 10, -4 }, { 273, 10, -4 }, { -607, 10, -4 }, { 2506, 10, -4 }, { -69, 10, -3 }, { 2017, 10, -4 }, { 308, 10, -3 }, { 1271, 10, -4 }, { -2445, 10, -4 }, { 4454, 10, -4 }, { -5121, 10, -4 }, { 3798, 10, -4 }, { -6107, 10, -4 }, { 1857, 10, -4 }, { -1718, 10, -4 }, { -1269, 10, -4 }, { -4382, 10, -4 }, { -2681, 10, -4 }, { 1652, 10, -4 }, { -3422, 10, -4 }, { -268, 10, -3 }, { 6745, 10, -4 }, { 6424, 10, -4 }, { -8005, 10, -4 }, { 5305, 10, -4 }, { -9634, 10, -4 }, { 8157, 10, -4 }, { 2431, 10, -4 }, { 3157, 10, -4 }, { -7824, 10, -4 }, { -4566, 10, -4 }, { 3731, 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 "00108D0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 577299, 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 { 56037, 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 17967533476000654305", "10369192 42 18342737399948471197", "10411042 1 17760650670127636771", "10835480 77 18342458179571153376", "11408170 108 12685083775321674081", "11409948 41 16056337020958676396", "12539765 74 18059301967850811807", "12838862 33 18262220184615679277", "12925494 130 18194962070328420800", "13248334 5 18050004390237531795", "13540713 4 15265626681674148847", "13540713 5 16010742643247923566", "13668630 136 11455882560473339029", "13673619 4 11312057643019128707", "14251757 52 18335699433786227840", "14257110 125 18409165498383064675", "14394314 77 18340493253793998081", "14556957 393 15554180262435301361", "14849402 71 18412828006223715521", "14933364 13 18341895182114583413", "15064981 194 18268165320784492949", "15183329 4 16415482640551085025", "15690457 1 11097860705176091337", "1577012 14 18410567375840672719", "15778101 99 18409167744187126650", "16126227 98 18410857681317265955", "16989713 51 17273405287718021231", "1754911 235 18343014477079364461", "18006028 8 9151170952835009851", "18603816 31 12685102527312431737", "18608769 82 18410295856957012987", "19301679 30 13985203468522198712", "19611394 137 17968955218187941451", "20157964 124 18272654528562095166", "2026 5 9655036445783956668", "20281389 69 18114178609913856117", "20554085 129 17988347227147138970", "20721686 124 18059577932353645622", "21033648 29 18270107050494089272", "21150785 3 16988562415810228589", "21298829 104 18410578366483031277", "21424621 283 18335421244818123147", "21521721 280 18411985737197698595", "21585482 111 18263363578109617005", "22224240 67 17967813843113309147", "23559900 14 18271801380199931336", "24771293 8 18407761430830597381", "306946 40 17095514047893966637", "335352 9 18410578362694161246", "34797466 226 18060423486452999894", "3627633 1 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}, { -46, 10, -2 }, { 43, 10, -2 }, { -2, 10, -2 }, { 3, 10, -2 }, { 49, 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 { 1147432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2686, 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, 11, 13, 7, 10, 2, 12, 14, 8, 15, 5, 9, 16, 6, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.05", "11 0.23", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.12", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.04", "22 0.71", "23 -0.05", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.27", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.27", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 0.03", "6 -0.55", "7 -0.57", "8 -0.15", "9 0.13" } }, { 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 { 4, 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 { "11", "1 2 acceptor", "1 3 donor", "1 5 donor", "1 6 donor", "3 3 4 9 cation", "3 5 7 21 cation", "5 1 23 24 25 26 rings", "5 3 4 8 9 11 rings", "5 5 7 13 16 21 rings", "6 10 13 14 16 18 20 rings", "6 8 11 12 15 17 19 rings" } } }, count { heavy-atom 26, 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 14 } } }