PC-Compounds ::= { { id { id cid 5162647 }, 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 }, element { cl, cl, o, o, o, n, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 26, 28, 10, 11, 22, 24, 9, 11, 13, 22, 43, 19, 24, 44, 10, 14, 15, 12, 17, 18, 14, 16, 36, 16, 37, 38, 20, 39, 21, 40, 20, 21, 41, 42, 23, 26, 27, 25, 28, 29, 30, 31, 45, 32, 33, 46, 34, 47, 34, 48, 35, 49, 35, 50, 51, 52 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 7624, 10, -3 }, { -81291, 10, -4 }, { 4219, 10, -4 }, { 55707, 10, -4 }, { -6027, 10, -3 }, { 8513, 10, -4 }, { 57157, 10, -4 }, { -56666, 10, -4 }, { 20359, 10, -4 }, { 1777, 10, -3 }, { -576, 10, -4 }, { -14897, 10, -4 }, { 43797, 10, -4 }, { 33682, 10, -4 }, { 27507, 10, -4 }, { 40744, 10, -4 }, { -22859, 10, -4 }, { -20953, 10, -4 }, { -42762, 10, -4 }, { -36764, 10, -4 }, { -34855, 10, -4 }, { 62204, 10, -4 }, { 77017, 10, -4 }, { -64396, 10, -4 }, { -79102, 10, -4 }, { 84025, 10, -4 }, { 83335, 10, -4 }, { -87343, 10, -4 }, { -8404, 10, -3 }, { 97921, 10, -4 }, { 97231, 10, -4 }, { -101086, 10, -4 }, { -97784, 10, -4 }, { 104524, 10, -4 }, { -106307, 10, -4 }, { 35265, 10, -4 }, { 25039, 10, -4 }, { 48737, 10, -4 }, { -18574, 10, -4 }, { -14987, 10, -4 }, { -42806, 10, -4 }, { -38738, 10, -4 }, { 63971, 10, -4 }, { -61704, 10, -4 }, { 77776, 10, -4 }, { -77525, 10, -4 }, { 103752, 10, -4 }, { 102372, 10, -4 }, { -107866, 10, -4 }, { -101851, 10, -4 }, { 115343, 10, -4 }, { -117008, 10, -4 } }, y { { 21219, 10, -4 }, { 19705, 10, -4 }, { -20814, 10, -4 }, { 16646, 10, -4 }, { 19617, 10, -4 }, { 1441, 10, -4 }, { -6818, 10, -4 }, { -3617, 10, -4 }, { -5516, 10, -4 }, { -19143, 10, -4 }, { -8061, 10, -4 }, { -6928, 10, -4 }, { -10864, 10, -4 }, { -1151, 10, -4 }, { -29054, 10, -4 }, { -24531, 10, -4 }, { -18414, 10, -4 }, { 567, 10, -3 }, { -4718, 10, -4 }, { -1731, 10, -3 }, { 6772, 10, -4 }, { 6246, 10, -4 }, { 7342, 10, -4 }, { 807, 10, -3 }, { 5978, 10, -4 }, { 13902, 10, -4 }, { 1525, 10, -4 }, { 10894, 10, -4 }, { -1054, 10, -4 }, { 1469, 10, -3 }, { 2312, 10, -4 }, { 8697, 10, -4 }, { -3251, 10, -4 }, { 8895, 10, -4 }, { 1624, 10, -4 }, { 9512, 10, -4 }, { -39596, 10, -4 }, { -31918, 10, -4 }, { -28405, 10, -4 }, { 14764, 10, -4 }, { -26347, 10, -4 }, { 16858, 10, -4 }, { -14381, 10, -4 }, { -12463, 10, -4 }, { -357, 10, -3 }, { -4847, 10, -4 }, { 19785, 10, -4 }, { -2186, 10, -4 }, { 12431, 10, -4 }, { -8744, 10, -4 }, { 9511, 10, -4 }, { -84, 10, -4 } }, z { { 21803, 10, -4 }, { -21804, 10, -4 }, { -26, 10, -4 }, { -1018, 10, -4 }, { 1029, 10, -4 }, { -138, 10, -4 }, { -1005, 10, -4 }, { 1015, 10, -4 }, { -34, 10, -3 }, { -27, 10, -3 }, { 43, 10, -4 }, { 299, 10, -4 }, { -756, 10, -4 }, { -589, 10, -4 }, { -429, 10, -4 }, { -677, 10, -4 }, { 459, 10, -4 }, { 378, 10, -4 }, { 773, 10, -4 }, { 695, 10, -4 }, { 615, 10, -4 }, { -1119, 10, -4 }, { -168, 10, -3 }, { 1126, 10, -4 }, { 1678, 10, -4 }, { 8233, 10, -4 }, { -12503, 10, -4 }, { -8239, 10, -4 }, { 12497, 10, -4 }, { 73, 10, -2 }, { -13436, 10, -4 }, { -7315, 10, -4 }, { 13422, 10, -4 }, { -3534, 10, -4 }, { 3516, 10, -4 }, { -633, 10, -4 }, { -368, 10, -4 }, { -811, 10, -4 }, { 404, 10, -4 }, { 255, 10, -4 }, { 817, 10, -4 }, { 66, 10, -3 }, { -1082, 10, -4 }, { 1087, 10, -4 }, { -20321, 10, -4 }, { 20318, 10, -4 }, { 1493, 10, -3 }, { -2188, 10, -3 }, { -14949, 10, -4 }, { 21863, 10, -4 }, { -4264, 10, -4 }, { 4239, 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 "004EC69700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1086769, 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 { 45791, 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 18113900454920615107", "10930396 42 17022619789208454103", "11061554 47 18131346402262529728", "11409948 35 18338518527200743646", "11456790 92 13334743401456747893", "11607047 141 18114452372580309106", "11966995 178 18342741811133130010", "12013929 94 18271528685234086875", "12089408 11 17561363946836716739", "12098696 120 18412265042946743068", "12498461 61 12540708037893326257", "12522641 33 17346602967264361606", "12559415 43 18410283722688562053", "12664476 115 18186799192723896380", "12741549 16 14345794959255235327", "13553643 46 17022902325274937181", "13947947 74 18342458132052427849", "14040221 8 14405194966901786514", "14251920 17 18410572899632436311", "14344974 52 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-71, 10, -2 }, { 309, 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 { 1530164, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3706, 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, 6, 15, 19, 11, 16, 4, 12, 9, 14, 10, 18, 2, 5, 17, 7, 13, 8, 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 { "52", "1 -0.18", "10 0.14", "11 0.43", "12 0.05", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.54", "23 0.09", "24 0.54", "25 0.09", "26 0.18", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.55", "8 -0.55", "9 0.23" } }, { 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 { 7, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 3 6 9 10 11 rings", "6 12 17 18 19 20 21 rings", "6 23 26 27 30 31 34 rings", "6 25 28 29 32 33 35 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 35, 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 8 } } }