PC-Compounds ::= { { id { id cid 57178652 }, 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 }, element { 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, h, h, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 21, 26, 51, 18, 21, 43, 7, 8, 9, 8, 10, 11, 7, 10, 12, 27, 28, 13, 14, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 15, 39, 17, 40, 17, 19, 20, 41, 22, 23, 21, 42, 44, 45, 46, 24, 47, 25, 48, 26, 49, 26, 50 }, order { double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 4, lbottom 13, right 14, rtop 15, rbottom 39, parity any, type planar }, planar { left 15, ltop 14, lbottom 40, right 17, rtop 16, rbottom 41, parity any, type planar }, planar { left 16, ltop 17, lbottom 20, right 19, rtop 21, rbottom 42, 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 }, conformers { { x { { 37699, 10, -4 }, { 98014, 10, -4 }, { 42477, 10, -4 }, { -5313, 10, -3 }, { -7499, 10, -3 }, { -67476, 10, -4 }, { -55407, 10, -4 }, { -62922, 10, -4 }, { -40371, 10, -4 }, { -77267, 10, -4 }, { -8546, 10, -3 }, { -6991, 10, -3 }, { -4165, 10, -3 }, { -28375, 10, -4 }, { -15388, 10, -4 }, { 9621, 10, -4 }, { -3911, 10, -4 }, { 56605, 10, -4 }, { 19963, 10, -4 }, { 11024, 10, -4 }, { 34336, 10, -4 }, { 6328, 10, -3 }, { 63845, 10, -4 }, { 77196, 10, -4 }, { 7776, 10, -3 }, { 84436, 10, -4 }, { -47823, 10, -4 }, { -61197, 10, -4 }, { -86676, 10, -4 }, { -80958, 10, -4 }, { -91555, 10, -4 }, { -92021, 10, -4 }, { -64821, 10, -4 }, { -80583, 10, -4 }, { -6626, 10, -3 }, { -41581, 10, -4 }, { -51001, 10, -4 }, { -33663, 10, -4 }, { -28163, 10, -4 }, { -15215, 10, -4 }, { -4507, 10, -4 }, { 18121, 10, -4 }, { 38025, 10, -4 }, { 7385, 10, -4 }, { 53, 10, -2 }, { 2124, 10, -3 }, { 57759, 10, -4 }, { 59394, 10, -4 }, { 82278, 10, -4 }, { 83357, 10, -4 }, { 100943, 10, -4 } }, y { { -17786, 10, -4 }, { 6659, 10, -4 }, { 5223, 10, -4 }, { -1261, 10, -4 }, { -154, 10, -3 }, { 18113, 10, -4 }, { 11749, 10, -4 }, { -7906, 10, -4 }, { -799, 10, -3 }, { 11468, 10, -4 }, { -8644, 10, -4 }, { 32025, 10, -4 }, { -20638, 10, -4 }, { -3279, 10, -4 }, { -923, 10, -3 }, { -9043, 10, -4 }, { -3767, 10, -4 }, { 559, 10, -3 }, { -2104, 10, -4 }, { -21725, 10, -4 }, { -6021, 10, -4 }, { 17837, 10, -4 }, { -6298, 10, -4 }, { 18197, 10, -4 }, { -5938, 10, -4 }, { 6309, 10, -4 }, { 16983, 10, -4 }, { -18045, 10, -4 }, { 16431, 10, -4 }, { -15574, 10, -4 }, { -1588, 10, -4 }, { -14297, 10, -4 }, { 33861, 10, -4 }, { 33827, 10, -4 }, { 39234, 10, -4 }, { -29391, 10, -4 }, { -20817, 10, -4 }, { -21704, 10, -4 }, { 5947, 10, -4 }, { -18581, 10, -4 }, { 5563, 10, -4 }, { 7163, 10, -4 }, { 1436, 10, -3 }, { -30308, 10, -4 }, { -21073, 10, -4 }, { -2388, 10, -3 }, { 27174, 10, -4 }, { -16147, 10, -4 }, { 27802, 10, -4 }, { -15226, 10, -4 }, { 15933, 10, -4 } }, z { { -2404, 10, -4 }, { 72, 10, -3 }, { -2831, 10, -4 }, { 1853, 10, -4 }, { -8433, 10, -4 }, { 3438, 10, -4 }, { 6338, 10, -4 }, { -5533, 10, -4 }, { 4917, 10, -4 }, { -3947, 10, -4 }, { -16329, 10, -4 }, { 8235, 10, -4 }, { 12956, 10, -4 }, { 975, 10, -4 }, { 3539, 10, -4 }, { 1185, 10, -4 }, { -823, 10, -4 }, { -1928, 10, -4 }, { -3976, 10, -4 }, { 9214, 10, -4 }, { -2872, 10, -4 }, { -1955, 10, -4 }, { -1011, 10, -4 }, { -1064, 10, -4 }, { -12, 10, -3 }, { -147, 10, -4 }, { 12126, 10, -4 }, { -9083, 10, -4 }, { -6207, 10, -4 }, { -23519, 10, -4 }, { -22077, 10, -4 }, { -9636, 10, -4 }, { 17759, 10, -4 }, { 9914, 10, -4 }, { 853, 10, -4 }, { 6374, 10, -4 }, { 18682, 10, -4 }, { 20363, 10, -4 }, { -4825, 10, -4 }, { 902, 10, -3 }, { -6432, 10, -4 }, { -9388, 10, -4 }, { -3406, 10, -4 }, { 3468, 10, -4 }, { 18539, 10, -4 }, { 12383, 10, -4 }, { -2665, 10, -4 }, { -92, 10, -3 }, { -1095, 10, -4 }, { 594, 10, -4 }, { 562, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03687A1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 789816, 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 { 35521, 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 17095519586961061979", "10533779 1 14708307143806971975", "10835480 77 18335140890638271355", "11135609 127 18130220584603402992", "11315181 36 18335139804865808355", "12082328 90 18202562865820419543", "12166972 35 9943801192585663343", "125118 31 18335426790022140524", "13248334 5 18121782725254116394", "13553643 46 17530962497384077852", "13673619 4 11959731559829614267", "14118638 360 14979967925474325087", "14178184 131 11459009597039154305", "14251764 18 18407758131577782037", "14251764 46 18408884049466392614", "14729087 3 18334013891388196605", "15183329 4 18412261727448457273", "15289351 153 18408880720724177464", "15461852 350 17917991702809707239", "15716309 27 8862942775579725755", "1577012 14 18340768144400103619", "15979999 66 17418089931736586961", "16989713 51 17345745447459219607", "17093844 174 17821732758522790331", "1754908 1 12252188497733791556", "1754911 235 18343300361958612461", "1818759 1 10015586129467388324", "19301679 30 13046484429908605146", "19841028 212 8141823685553590916", "2026 5 11671246076534388764", "21150785 3 17561082518824922239", "21298829 104 18408327661701091373", "21585482 111 18189333477153840933", "21591340 7 18408880759147157310", "22224240 67 17749106699144794106", "23576562 1 17916014849269248629", "246663 6 12175625091854113719", "24771293 8 18334861597515496997", "3178227 256 12829207780743185482", "33532 11 9655581799123678812", "395649 100 18339076099285378791", "4073 2 18114187466200361098", "4093350 32 16877936110481559442", "4169191 19 18334854992298400111", "44802255 64 17418372472761225589", "5385378 56 17385721362251307522", "54039377 194 11383826083279849705", "5758199 1 18113900454925987314", "5937810 71 17703517597573814609", "59567204 34 18341333306352093793", "6009941 240 17676774248605992539", "636775 72 18409450271921915953", "636775 8 15697713809888535975", "6691757 9 16443070521633064579", "67123 10 18342174483895942679", "99344 41 18410012148191373046", "999808 66 11312055461518334533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51835, 10, -2 }, { 3395, 10, -2 }, { 221, 10, -2 }, { 94, 10, -2 }, { 2549, 10, -2 }, { 105, 10, -2 }, { -5, 10, -2 }, { 1517, 10, -2 }, { -53, 10, -1 }, { -244, 10, -2 }, { 68, 10, -2 }, { -178, 10, -2 }, { -21, 10, -2 }, { -121, 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 { 1089023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2941, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 5, 10, 9, 3, 2, 13, 17, 22, 6, 4, 19, 7, 21, 8, 20, 11, 14, 15, 18, 16 } } } } }, 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 -0.57", "10 -0.15", "11 0.14", "12 0.14", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.12", "19 -0.14", "2 -0.53", "20 0.14", "21 0.62", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.14", "50 0.15", "51 0.45", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.17" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 donor", "1 20 hydrophobe", "1 3 donor", "6 18 22 23 24 25 26 rings", "6 4 5 6 7 8 10 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 4 } } }