PC-Compounds ::= { { id { id cid 55669690 }, 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, 56, 57, 58, 59 }, element { s, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 3, 4, 5, 17, 14, 12, 13, 15, 18, 19, 14, 20, 43, 27, 33, 10, 11, 14, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 44, 45, 21, 46, 47, 26, 27, 20, 23, 21, 22, 24, 25, 28, 48, 30, 49, 31, 51, 29, 50, 32, 52, 53, 29, 54, 55, 31, 56, 57, 33, 58, 59 }, order { double, double, single, single, double, single, single, single, single, single, single, 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, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 48549, 10, -4 }, { -11344, 10, -4 }, { 55805, 10, -4 }, { 51348, 10, -4 }, { 3173, 10, -3 }, { -38098, 10, -4 }, { -19981, 10, -4 }, { 49908, 10, -4 }, { 3577, 10, -4 }, { 13193, 10, -4 }, { 8576, 10, -4 }, { 2744, 10, -3 }, { 22889, 10, -4 }, { -10029, 10, -4 }, { -42409, 10, -4 }, { -32478, 10, -4 }, { 50195, 10, -4 }, { -42817, 10, -4 }, { -29814, 10, -4 }, { -33982, 10, -4 }, { -26519, 10, -4 }, { -25219, 10, -4 }, { -5658, 10, -3 }, { -38909, 10, -4 }, { -18471, 10, -4 }, { 52961, 10, -4 }, { 48772, 10, -4 }, { -17152, 10, -4 }, { -13764, 10, -4 }, { -61507, 10, -4 }, { -52672, 10, -4 }, { 54203, 10, -4 }, { 526, 10, -2 }, { 3129, 10, -4 }, { 1321, 10, -3 }, { 9925, 10, -4 }, { 204, 10, -3 }, { 8119, 10, -4 }, { 33983, 10, -4 }, { 27875, 10, -4 }, { 23038, 10, -4 }, { 26213, 10, -4 }, { -17034, 10, -4 }, { -52493, 10, -4 }, { -42733, 10, -4 }, { -37579, 10, -4 }, { -2475, 10, -3 }, { -27757, 10, -4 }, { -63625, 10, -4 }, { -15884, 10, -4 }, { -32778, 10, -4 }, { 54157, 10, -4 }, { 46602, 10, -4 }, { -13459, 10, -4 }, { -7457, 10, -4 }, { -72222, 10, -4 }, { -56525, 10, -4 }, { 56347, 10, -4 }, { 53467, 10, -4 } }, y { { -14019, 10, -4 }, { -33799, 10, -4 }, { -23687, 10, -4 }, { -12326, 10, -4 }, { -16613, 10, -4 }, { 9762, 10, -4 }, { -12038, 10, -4 }, { 25832, 10, -4 }, { -15507, 10, -4 }, { -25399, 10, -4 }, { -1161, 10, -3 }, { -19955, 10, -4 }, { -6366, 10, -4 }, { -21683, 10, -4 }, { 18164, 10, -4 }, { 29867, 10, -4 }, { 1729, 10, -4 }, { -3298, 10, -4 }, { 18083, 10, -4 }, { -14034, 10, -4 }, { 29942, 10, -4 }, { 16092, 10, -4 }, { -551, 10, -3 }, { -26983, 10, -4 }, { 39674, 10, -4 }, { 2741, 10, -4 }, { 13469, 10, -4 }, { 25866, 10, -4 }, { 3756, 10, -3 }, { -1846, 10, -3 }, { -29197, 10, -4 }, { 15284, 10, -4 }, { 26418, 10, -4 }, { -6521, 10, -4 }, { -34958, 10, -4 }, { -27589, 10, -4 }, { -397, 10, -3 }, { -20301, 10, -4 }, { -27621, 10, -4 }, { -11058, 10, -4 }, { 293, 10, -3 }, { -4246, 10, -4 }, { -2419, 10, -4 }, { 22053, 10, -4 }, { 12505, 10, -4 }, { 39219, 10, -4 }, { 27744, 10, -4 }, { 7112, 10, -4 }, { 2731, 10, -4 }, { 48708, 10, -4 }, { -35826, 10, -4 }, { -6107, 10, -4 }, { 13421, 10, -4 }, { 24361, 10, -4 }, { 45014, 10, -4 }, { -20183, 10, -4 }, { -39275, 10, -4 }, { 16315, 10, -4 }, { 36428, 10, -4 } }, z { { 6821, 10, -4 }, { 64, 10, -4 }, { -1125, 10, -4 }, { 20914, 10, -4 }, { 4776, 10, -4 }, { -4535, 10, -4 }, { -2288, 10, -4 }, { 886, 10, -4 }, { -2305, 10, -4 }, { -8912, 10, -4 }, { 11612, 10, -4 }, { -9123, 10, -4 }, { 11067, 10, -4 }, { -134, 10, -3 }, { -15877, 10, -4 }, { -16991, 10, -4 }, { -981, 10, -4 }, { -2912, 10, -4 }, { 3358, 10, -4 }, { -1804, 10, -4 }, { -3337, 10, -4 }, { 16302, 10, -4 }, { -2407, 10, -4 }, { -19, 10, -3 }, { 237, 10, -3 }, { -1457, 10, -3 }, { 624, 10, -3 }, { 22244, 10, -4 }, { 15309, 10, -4 }, { -794, 10, -4 }, { 316, 10, -4 }, { -2044, 10, -3 }, { -12349, 10, -4 }, { -8606, 10, -4 }, { -3504, 10, -4 }, { -19151, 10, -4 }, { 15989, 10, -4 }, { 1831, 10, -3 }, { -1339, 10, -3 }, { -15489, 10, -4 }, { 5286, 10, -4 }, { 21279, 10, -4 }, { -3678, 10, -4 }, { -13937, 10, -4 }, { -25264, 10, -4 }, { -19464, 10, -4 }, { -24453, 10, -4 }, { 21847, 10, -4 }, { -3178, 10, -4 }, { -3046, 10, -4 }, { 751, 10, -4 }, { -20754, 10, -4 }, { 16872, 10, -4 }, { 32353, 10, -4 }, { 20069, 10, -4 }, { -383, 10, -4 }, { 1578, 10, -4 }, { -31015, 10, -4 }, { -16444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035173BA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1019335, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5593, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190206 1 18197238008354110340", "10670039 82 18342752810185620620", "11578080 2 13397258304830055691", "12596602 18 17530679935474289083", "12788726 201 18410013260102353202", "13560911 43 18188208805290600832", "13627167 48 18264510471784239828", "14251764 38 18339084774638417412", "14363568 33 17981045529124070793", "14394314 77 18338807809605149737", "14932702 115 18201149979824620736", "15001296 14 18191305081705978752", "15064981 194 18267316330721441405", "15274700 259 18042666353535344925", "15419008 145 18115289134945802008", "15575132 122 18333732425033244789", "15961568 22 18337676411537963644", "15968369 153 18059283366147063448", "16994733 274 15358243902733329215", "17844677 252 18408043987838483126", "19611394 137 17899989527656727179", "21049683 271 18120659286895153879", "21623110 236 18411423877907838489", "21641784 216 18342187677734892816", "22956985 138 17614564070429500107", "23559900 14 18056196878374233446", "329604 57 18413669119105444304", "3493558 16 17969510488011940742", "4144715 1 18334019359241098786", "469060 322 18338528452183674363", "550186 7 18201723924909975255", "6086070 43 17970619689461067082", "6371009 1 18267289951094846344", "7237137 82 18412544331742856561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64544, 10, -2 }, { 1535, 10, -2 }, { 507, 10, -2 }, { 163, 10, -2 }, { 1084, 10, -2 }, { 263, 10, -2 }, { 19, 10, -2 }, { -179, 10, -2 }, { -333, 10, -2 }, { -326, 10, -2 }, { 2, 10, -1 }, { 98, 10, -2 }, { 122, 10, -2 }, { -126, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1394724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3545, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 92, 56, 18, 90, 57, 107, 130, 105, 129, 122, 39, 55, 6, 101, 26, 127, 15, 79, 11, 118, 94, 100, 65, 133, 95, 45, 102, 128, 120, 52, 30, 46, 137, 85, 121, 27, 84, 110, 74, 98, 111, 104, 116, 66, 77, 9, 22, 36, 61, 20, 87, 88, 49, 135, 81, 136, 144, 33, 37, 51, 125, 134, 119, 25, 141, 3, 62, 63, 35, 106, 103, 13, 142, 99, 75, 7, 82, 143, 124, 83, 38, 123, 23, 114, 69, 73, 117, 10, 126, 131, 44, 50, 97, 138, 32, 53, 91, 59, 14, 58, 68, 113, 42, 64, 112, 1, 132, 17, 115, 76, 89, 34, 40, 86, 67, 43, 70, 29, 80, 139, 93, 54, 78, 96, 108, 5, 19, 60, 71, 72, 109, 47, 12, 140, 31, 24, 16, 28, 8, 21, 4, 48, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "44", "1 1.45", "12 0.36", "13 0.36", "14 0.57", "15 0.37", "16 0.14", "17 -0.01", "18 0.1", "19 0.1", "2 -0.57", "20 0.12", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.16", "4 -0.65", "43 0.37", "48 0.15", "49 0.15", "5 -0.85", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.55", "8 -0.62", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "5 6 15 16 19 21 rings", "6 18 20 23 24 30 31 rings", "6 19 21 22 25 28 29 rings", "6 5 9 10 11 12 13 rings", "6 8 17 26 27 32 33 rings" } } }, count { heavy-atom 33, 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 3 } } }