PC-Compounds ::= { { id { id cid 56018084 }, 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, 53, 54, 55 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 26, 29, 12, 17, 18, 19, 25, 27, 14, 27, 43, 25, 26, 47, 13, 26, 12, 13, 15, 11, 20, 21, 25, 35, 36, 28, 29, 23, 24, 17, 37, 18, 22, 30, 32, 31, 22, 27, 23, 38, 24, 39, 40, 41, 42, 44, 45, 46, 48, 33, 49, 34, 50, 51, 52, 53, 34, 54, 55 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -54437, 10, -4 }, { -75795, 10, -4 }, { 61342, 10, -4 }, { -26046, 10, -4 }, { 44127, 10, -4 }, { 37854, 10, -4 }, { -3407, 10, -3 }, { -50775, 10, -4 }, { -69524, 10, -4 }, { -342, 10, -4 }, { -13884, 10, -4 }, { -66505, 10, -4 }, { -62302, 10, -4 }, { 2499, 10, -3 }, { -81435, 10, -4 }, { 79213, 10, -4 }, { -84845, 10, -4 }, { 73595, 10, -4 }, { 59083, 10, -4 }, { 518, 10, -3 }, { 6802, 10, -4 }, { 69713, 10, -4 }, { 17847, 10, -4 }, { 19468, 10, -4 }, { -25281, 10, -4 }, { -45782, 10, -4 }, { 46792, 10, -4 }, { -55622, 10, -4 }, { -6589, 10, -3 }, { 9192, 10, -3 }, { 79779, 10, -4 }, { -95963, 10, -4 }, { 98389, 10, -4 }, { 92406, 10, -4 }, { -14578, 10, -4 }, { -15287, 10, -4 }, { -86967, 10, -4 }, { -299, 10, -4 }, { 2594, 10, -4 }, { 70576, 10, -4 }, { 22031, 10, -4 }, { 2438, 10, -3 }, { 41033, 10, -4 }, { -55518, 10, -4 }, { -56745, 10, -4 }, { -45922, 10, -4 }, { -32206, 10, -4 }, { -74356, 10, -4 }, { 96694, 10, -4 }, { 75074, 10, -4 }, { -102719, 10, -4 }, { -101772, 10, -4 }, { -92193, 10, -4 }, { 108218, 10, -4 }, { 97664, 10, -4 } }, y { { -20283, 10, -4 }, { 27817, 10, -4 }, { 3942, 10, -4 }, { -11844, 10, -4 }, { -3993, 10, -4 }, { -7143, 10, -4 }, { -22478, 10, -4 }, { -4893, 10, -4 }, { 10567, 10, -4 }, { -24439, 10, -4 }, { -3058, 10, -3 }, { 18073, 10, -4 }, { -718, 10, -4 }, { -12967, 10, -4 }, { 16051, 10, -4 }, { 12351, 10, -4 }, { 26518, 10, -4 }, { 972, 10, -3 }, { 2859, 10, -4 }, { -22101, 10, -4 }, { -21038, 10, -4 }, { 7857, 10, -4 }, { -16366, 10, -4 }, { -15302, 10, -4 }, { -20429, 10, -4 }, { -1514, 10, -3 }, { -2949, 10, -4 }, { 17606, 10, -4 }, { -7837, 10, -4 }, { 18343, 10, -4 }, { 12652, 10, -4 }, { 36126, 10, -4 }, { 21414, 10, -4 }, { 18606, 10, -4 }, { -36439, 10, -4 }, { -37898, 10, -4 }, { 12895, 10, -4 }, { -24689, 10, -4 }, { -22796, 10, -4 }, { 8245, 10, -4 }, { -14595, 10, -4 }, { -12939, 10, -4 }, { -5787, 10, -4 }, { 7966, 10, -4 }, { 25443, 10, -4 }, { 19032, 10, -4 }, { -3001, 10, -3 }, { -6505, 10, -4 }, { 20581, 10, -4 }, { 10446, 10, -4 }, { 34341, 10, -4 }, { 35298, 10, -4 }, { 46369, 10, -4 }, { 26051, 10, -4 }, { 21099, 10, -4 } }, z { { 22286, 10, -4 }, { -10305, 10, -4 }, { 6997, 10, -4 }, { -13992, 10, -4 }, { -22802, 10, -4 }, { -411, 10, -4 }, { 5346, 10, -4 }, { 1841, 10, -4 }, { 2672, 10, -4 }, { -3752, 10, -4 }, { -4941, 10, -4 }, { -8455, 10, -4 }, { 8203, 10, -4 }, { -1541, 10, -4 }, { 7998, 10, -4 }, { -397, 10, -3 }, { -252, 10, -4 }, { 8481, 10, -4 }, { -6356, 10, -4 }, { 8841, 10, -4 }, { -15241, 10, -4 }, { -13516, 10, -4 }, { 9948, 10, -4 }, { -14135, 10, -4 }, { -526, 10, -3 }, { 8388, 10, -4 }, { -10562, 10, -4 }, { -18339, 10, -4 }, { 19457, 10, -4 }, { -4473, 10, -4 }, { 20622, 10, -4 }, { -237, 10, -4 }, { 7575, 10, -4 }, { 19886, 10, -4 }, { -14202, 10, -4 }, { 311, 10, -3 }, { 16737, 10, -4 }, { 17864, 10, -4 }, { -25107, 10, -4 }, { -24288, 10, -4 }, { 19822, 10, -4 }, { -23465, 10, -4 }, { 9168, 10, -4 }, { -2352, 10, -3 }, { -25901, 10, -4 }, { -13476, 10, -4 }, { 11916, 10, -4 }, { 26046, 10, -4 }, { -13965, 10, -4 }, { 3013, 10, -3 }, { 8186, 10, -4 }, { -9475, 10, -4 }, { 554, 10, -4 }, { 7325, 10, -4 }, { 2907, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0356C4A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635073, 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 { 55926, 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 { "10280341 67 18412539907737105537", "10533779 1 18335134251326006053", "10554248 39 17488748861100520295", "10625338 131 18260552242445326020", "10740516 88 10809337802759453328", "10930396 42 16877944924414216381", "11456790 92 17749390416759064880", "11578821 258 18340488962651975840", "11607047 141 18189333464743615026", "12013929 29 17627525835141465393", "12539747 164 9078848402397234087", "12559415 43 18059852891906795672", "13165054 146 16773795943539145468", "13553643 46 18130506436035945936", "15183329 4 14333411116941776847", "15274700 208 18059845207830526912", "15350500 55 18413108346895769967", "15455200 26 17389366136446326197", "16067689 68 11602825662839457197", "16991971 28 10447928378033009450", "16994733 274 18411981377479137834", "1818759 1 10881397630258853002", "19302320 297 17821733849286683108", "19303781 99 8286193916907335667", "19304671 126 18200602371531154415", "20609170 94 18411131435098573245", "20721686 146 18413390921114979860", "20982279 24 12973871586635564248", "21033648 29 18260840254916344247", "21095123 293 18262524805477142364", "21772523 7 17059758014766799000", "21792965 326 17489030332794918817", "21867018 265 13542468674120157609", "21927370 108 12829482640806461007", "22149856 69 17894914015047932350", "23516275 100 18265614269932568381", "23576562 1 15482094102748923024", "24771293 8 18408882932743221901", "25242607 90 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10, -2 }, { 7, 10, -1 }, { 29, 10, -2 }, { 4568, 10, -2 }, { 1021, 10, -2 }, { -699, 10, -2 }, { -13, 10, -2 }, { 94, 10, -2 }, { -16, 10, -2 }, { 431, 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 { 1458745, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3629, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 58, 116, 105, 102, 18, 94, 118, 30, 38, 98, 115, 110, 96, 43, 63, 57, 76, 19, 56, 31, 92, 3, 86, 33, 34, 109, 81, 80, 108, 107, 55, 68, 78, 73, 50, 5, 46, 113, 41, 114, 93, 106, 17, 52, 69, 39, 27, 104, 112, 51, 84, 28, 61, 32, 83, 91, 40, 15, 2, 72, 95, 49, 87, 99, 4, 42, 103, 53, 85, 16, 22, 70, 14, 90, 37, 88, 10, 74, 36, 82, 44, 62, 54, 60, 64, 111, 21, 67, 24, 20, 25, 45, 79, 9, 89, 29, 59, 75, 26, 8, 13, 77, 117, 66, 23, 47, 7, 11, 100, 71, 6, 35, 12, 48, 97, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.08", "10 -0.14", "11 0.2", "12 -0.04", "13 0.23", "14 0.12", "15 -0.15", "17 -0.04", "18 0.14", "19 0.05", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 0.44", "27 0.71", "28 0.18", "29 -0.11", "3 -0.28", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "34 -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", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "54 0.15", "55 0.15", "6 -0.55", "7 -0.49", "8 -0.57" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 8 13 26 29 rings", "5 2 9 12 15 17 rings", "5 3 16 18 19 22 rings", "6 10 14 20 21 23 24 rings", "6 16 18 30 31 33 34 rings" } } }, count { heavy-atom 34, 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 10 } } }