PC-Compounds ::= { { id { id cid 7339 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 10, 12, 13, 15, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22 }, aid2 { 5, 9, 10, 11, 8, 12, 13, 14, 9, 15, 16, 17, 19, 21, 21, 18, 29, 20, 30, 22, 31, 32, 33, 34, 35, 19, 20, 23, 22, 24, 21, 25, 26, 27, 28 }, order { single, single, single, double, single, single, single, double, 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, single } }, stereo { tetrahedral { center 18, above 6, top 20, bottom 19, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 18, bottom 22, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 21, bottom 18, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 4, top 20, bottom 5, below 26, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -23831, 10, -4 }, { 47574, 10, -4 }, { -41395, 10, -4 }, { 6928, 10, -4 }, { -16019, 10, -4 }, { 14373, 10, -4 }, { -5153, 10, -4 }, { 34592, 10, -4 }, { -30005, 10, -4 }, { -12054, 10, -4 }, { -33921, 10, -4 }, { 42478, 10, -4 }, { 57318, 10, -4 }, { 53722, 10, -4 }, { -43477, 10, -4 }, { -54801, 10, -4 }, { -38254, 10, -4 }, { 8693, 10, -4 }, { 16389, 10, -4 }, { -5101, 10, -4 }, { -6254, 10, -4 }, { 282, 10, -2 }, { 8228, 10, -4 }, { 19947, 10, -4 }, { -13045, 10, -4 }, { -8717, 10, -4 }, { 24752, 10, -4 }, { 35311, 10, -4 }, { 2341, 10, -3 }, { -312, 10, -4 }, { -7611, 10, -4 }, { 48509, 10, -4 }, { 66402, 10, -4 }, { -49401, 10, -4 }, { -63101, 10, -4 } }, y { { -12726, 10, -4 }, { -11926, 10, -4 }, { -2613, 10, -4 }, { 436, 10, -4 }, { 1343, 10, -4 }, { 34564, 10, -4 }, { 26037, 10, -4 }, { -4472, 10, -4 }, { -12131, 10, -4 }, { -23743, 10, -4 }, { -15685, 10, -4 }, { -1727, 10, -3 }, { 393, 10, -4 }, { -2233, 10, -3 }, { -8807, 10, -4 }, { -7031, 10, -4 }, { 12051, 10, -4 }, { 21768, 10, -4 }, { 11, 10, -1 }, { 204, 10, -2 }, { 5241, 10, -4 }, { 55, 10, -2 }, { 1954, 10, -3 }, { 14608, 10, -4 }, { 25207, 10, -4 }, { 1222, 10, -4 }, { 927, 10, -4 }, { 13485, 10, -4 }, { 34307, 10, -4 }, { 20121, 10, -4 }, { -26916, 10, -4 }, { -22788, 10, -4 }, { -1546, 10, -4 }, { -4175, 10, -4 }, { -2049, 10, -4 } }, z { { -10468, 10, -4 }, { 2738, 10, -4 }, { 10852, 10, -4 }, { -5977, 10, -4 }, { -12201, 10, -4 }, { 2339, 10, -4 }, { -15039, 10, -4 }, { -3413, 10, -4 }, { 4461, 10, -4 }, { -9171, 10, -4 }, { -21185, 10, -4 }, { 17125, 10, -4 }, { 6584, 10, -4 }, { -6161, 10, -4 }, { 25635, 10, -4 }, { 2979, 10, -4 }, { 10444, 10, -4 }, { 4134, 10, -4 }, { -3412, 10, -4 }, { -194, 10, -3 }, { -2711, 10, -4 }, { 4387, 10, -4 }, { 14867, 10, -4 }, { -13145, 10, -4 }, { 3814, 10, -4 }, { 7185, 10, -4 }, { 13719, 10, -4 }, { 6705, 10, -4 }, { 591, 10, -3 }, { -21038, 10, -4 }, { -1732, 10, -3 }, { 22546, 10, -4 }, { 9737, 10, -4 }, { 31934, 10, -4 }, { 4566, 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 "00001CAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -374443, 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 { 81304, 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 { "11725454 13 13686020852123482491", "12553582 1 18409439276747122122", "12633257 1 17489594480104711625", "12670546 177 12973881498876711826", "12714826 92 17968086491457421212", "12760667 363 18335414617678661274", "13103583 49 18264510454414018449", "13533116 47 18125436669012536151", "13544653 18 18335693949656069252", "14178342 30 17489592294056308359", "14251764 30 16515982448795134179", "14251764 38 13542473063376879075", "14739800 52 16772102777121068608", "15042514 8 18194967336010702636", "15375462 189 18407758153437681992", "15527383 91 18410576222903596745", "15537594 2 18409167719082233966", "15842332 3 17772192174278063861", "173720 79 11239428229998973316", "1813 80 18261120659860090316", "19141452 34 18059853969463161694", "193927 3 18114468885763859354", "19784866 135 18260545593561443953", "20281475 54 18339357590797730692", "20645477 70 18046602754124907253", "22950370 63 18409455777995259318", "23175994 123 17967816067679352917", "235170 7 15213297491771701538", "23559900 14 17984122792288642222", "23598288 3 17973708195684007594", "23622692 88 17989209256694081189", "25147074 1 17916021459197491509", "2838139 119 12607401049108481714", "314173 85 18341607105989351662", "328317 168 9727633899312671306", "351380 3 18335139761436418826", "3759504 43 17754726131123074877", "5104073 3 18058179508545011147", "56633871 153 18202284662791890383", "7097593 13 18197781217993825449", "7615 1 17701256065073572325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38213, 10, -2 }, { 1115, 10, -2 }, { 285, 10, -2 }, { 157, 10, -2 }, { 575, 10, -2 }, { 158, 10, -2 }, { 32, 10, -2 }, { -773, 10, -2 }, { 441, 10, -2 }, { 127, 10, -2 }, { -54, 10, -2 }, { -18, 10, -1 }, { -59, 10, -2 }, { -51, 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 { 725137, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2366, 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, 42, 102, 118, 112, 53, 18, 108, 84, 111, 58, 64, 66, 36, 5, 107, 100, 116, 35, 55, 98, 62, 83, 54, 69, 28, 13, 61, 34, 117, 48, 41, 60, 70, 17, 104, 113, 94, 59, 6, 87, 75, 88, 85, 37, 46, 106, 38, 21, 105, 109, 90, 44, 33, 93, 89, 26, 74, 80, 20, 76, 101, 31, 11, 32, 49, 99, 103, 57, 23, 40, 114, 3, 56, 73, 25, 110, 91, 10, 15, 96, 97, 43, 79, 72, 2, 51, 78, 45, 52, 29, 92, 30, 50, 63, 82, 115, 4, 22, 95, 67, 71, 14, 65, 47, 81, 68, 9, 77, 86, 39, 24, 27, 12, 16, 19, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.77", "13 -0.77", "14 -0.7", "15 -0.77", "16 -0.77", "17 -0.7", "18 0.28", "19 0.28", "2 1.51", "20 0.28", "21 0.56", "22 0.28", "29 0.4", "3 1.51", "30 0.4", "31 0.5", "32 0.5", "33 0.5", "34 0.5", "35 0.5", "4 -0.56", "5 -0.55", "6 -0.68", "7 -0.68", "8 -0.55", "9 -0.54" } }, { 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 { 8, 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 { "16", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 4 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "4 2 12 13 14 anion", "4 3 15 16 17 anion", "5 4 18 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }