PC-Compound ::= { id { id cid 646520 }, 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 }, element { n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28 }, aid2 { 7, 8, 11, 9, 10, 15, 11, 12, 14, 12, 18, 15, 27, 25, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 13, 17, 16, 37, 18, 19, 21, 17, 20, 25, 22, 23, 38, 39, 40, 41, 26, 42, 24, 43, 24, 44, 45, 28, 46, 28, 47, 48 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -3849, 10, -4 }, { -31915, 10, -4 }, { 20201, 10, -4 }, { 42359, 10, -4 }, { -525, 10, -2 }, { 57947, 10, -4 }, { -1106, 10, -3 }, { -10582, 10, -4 }, { -24963, 10, -4 }, { -245, 10, -2 }, { 8494, 10, -4 }, { 33018, 10, -4 }, { 10012, 10, -4 }, { 2211, 10, -3 }, { -45897, 10, -4 }, { 23202, 10, -4 }, { 34313, 10, -4 }, { 35884, 10, -4 }, { 13565, 10, -4 }, { 22985, 10, -4 }, { -5303, 10, -3 }, { 4137, 10, -3 }, { 19181, 10, -4 }, { 32862, 10, -4 }, { 47345, 10, -4 }, { -66925, 10, -4 }, { -66011, 10, -4 }, { -73617, 10, -4 }, { -12125, 10, -4 }, { -5645, 10, -4 }, { -4831, 10, -4 }, { -11453, 10, -4 }, { -24153, 10, -4 }, { -30581, 10, -4 }, { -297, 10, -2 }, { -23652, 10, -4 }, { 1319, 10, -4 }, { 2882, 10, -4 }, { 17392, 10, -4 }, { 18145, 10, -4 }, { 32949, 10, -4 }, { -47873, 10, -4 }, { 52064, 10, -4 }, { 12704, 10, -4 }, { 36978, 10, -4 }, { -72533, 10, -4 }, { -70746, 10, -4 }, { -84443, 10, -4 } }, y { { -608, 10, -4 }, { -137, 10, -4 }, { 1528, 10, -4 }, { 5153, 10, -4 }, { -9658, 10, -4 }, { -28783, 10, -4 }, { 2707, 10, -4 }, { 3542, 10, -4 }, { -3631, 10, -4 }, { -2751, 10, -4 }, { -6399, 10, -4 }, { -4083, 10, -4 }, { -19806, 10, -4 }, { 15328, 10, -4 }, { -721, 10, -4 }, { -26029, 10, -4 }, { -18348, 10, -4 }, { 1713, 10, -3 }, { 26319, 10, -4 }, { -41084, 10, -4 }, { 7981, 10, -4 }, { 30085, 10, -4 }, { 39148, 10, -4 }, { 41033, 10, -4 }, { -24103, 10, -4 }, { 7522, 10, -4 }, { -9816, 10, -4 }, { -1518, 10, -4 }, { 13565, 10, -4 }, { -789, 10, -4 }, { 616, 10, -4 }, { 14471, 10, -4 }, { -14549, 10, -4 }, { -66, 10, -4 }, { 1265, 10, -4 }, { -13603, 10, -4 }, { -26329, 10, -4 }, { 25277, 10, -4 }, { -44906, 10, -4 }, { -44717, 10, -4 }, { -45576, 10, -4 }, { 15157, 10, -4 }, { 31583, 10, -4 }, { 47785, 10, -4 }, { 51088, 10, -4 }, { 14215, 10, -4 }, { -17041, 10, -4 }, { -2046, 10, -4 } }, z { { 429, 10, -4 }, { -111, 10, -4 }, { 216, 10, -4 }, { -1511, 10, -4 }, { 7931, 10, -4 }, { -1895, 10, -4 }, { 12692, 10, -4 }, { -11847, 10, -4 }, { 12377, 10, -4 }, { -12518, 10, -4 }, { 472, 10, -4 }, { -715, 10, -4 }, { 434, 10, -4 }, { 925, 10, -4 }, { -151, 10, -4 }, { -6, 10, -3 }, { -735, 10, -4 }, { -469, 10, -4 }, { 2764, 10, -4 }, { 105, 10, -4 }, { -8594, 10, -4 }, { -473, 10, -4 }, { 2784, 10, -4 }, { 1125, 10, -4 }, { -1375, 10, -4 }, { -8745, 10, -4 }, { 7512, 10, -4 }, { -568, 10, -4 }, { 13633, 10, -4 }, { 21565, 10, -4 }, { -20717, 10, -4 }, { -12034, 10, -4 }, { 13136, 10, -4 }, { 21099, 10, -4 }, { -21287, 10, -4 }, { -13925, 10, -4 }, { 533, 10, -4 }, { 392, 10, -3 }, { -8508, 10, -4 }, { 9241, 10, -4 }, { -264, 10, -4 }, { -14913, 10, -4 }, { -1602, 10, -4 }, { 4074, 10, -4 }, { 1162, 10, -4 }, { -15199, 10, -4 }, { 14076, 10, -4 }, { -515, 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 "0009DD7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958791, 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 { 50963, 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 { "10165383 225 18188498003241035044", "10411042 1 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datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2837, 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 "2010.05.05" }, value ivec { 1, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "37", "1 -0.84", "10 0.37", "11 0.07", "12 0.14", "13 -0.15", "14 -0.15", "15 0.41", "16 -0.14", "17 0.11", "18 0.23", "19 -0.15", "2 -0.84", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.49", "26 -0.15", "27 0.16", "28 -0.15", "3 0.33", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.56", "7 0.37", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 32, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 1 cation", "1 2 cation", "1 5 acceptor", "1 6 acceptor", "3 3 4 12 cation", "5 3 4 12 14 18 rings", "6 1 2 7 8 9 10 rings", "6 14 18 19 22 23 24 rings", "6 3 11 12 13 16 17 rings", "6 5 15 21 26 27 28 rings" } } }, count { heavy-atom 28, 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 } }