PC-Compounds ::= { { id { id cid 59883502 }, 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 }, element { o, n, n, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 12, 3, 8, 16, 32, 19, 38, 39, 6, 7, 8, 9, 10, 11, 14, 12, 13, 23, 15, 24, 13, 25, 15, 26, 27, 28, 29, 30, 18, 20, 18, 19, 22, 31, 21, 21, 33, 34, 35, 36, 37 }, order { double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 8, rtop 5, rbottom 12, 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 }, conformers { { x { { -2781, 10, -4 }, { -953, 10, -4 }, { 8904, 10, -4 }, { 62017, 10, -4 }, { -24781, 10, -4 }, { -36578, 10, -4 }, { -24964, 10, -4 }, { -12377, 10, -4 }, { -48452, 10, -4 }, { -36765, 10, -4 }, { -36859, 10, -4 }, { -12958, 10, -4 }, { -48581, 10, -4 }, { -12887, 10, -4 }, { -25881, 10, -4 }, { 22193, 10, -4 }, { 38489, 10, -4 }, { 25287, 10, -4 }, { 48596, 10, -4 }, { 32303, 10, -4 }, { 45504, 10, -4 }, { 41524, 10, -4 }, { -57726, 10, -4 }, { -46208, 10, -4 }, { -37203, 10, -4 }, { -57824, 10, -4 }, { -15259, 10, -4 }, { -8835, 10, -4 }, { -528, 10, -3 }, { -26258, 10, -4 }, { 17556, 10, -4 }, { 7548, 10, -4 }, { 30019, 10, -4 }, { 53284, 10, -4 }, { 4592, 10, -3 }, { 48422, 10, -4 }, { 32501, 10, -4 }, { 69208, 10, -4 }, { 64565, 10, -4 } }, y { { 26514, 10, -4 }, { -66, 10, -4 }, { 9071, 10, -4 }, { -5009, 10, -4 }, { -2968, 10, -4 }, { 3715, 10, -4 }, { -16801, 10, -4 }, { 4989, 10, -4 }, { -3608, 10, -4 }, { 18169, 10, -4 }, { -23955, 10, -4 }, { 19852, 10, -4 }, { -17382, 10, -4 }, { -24701, 10, -4 }, { 25816, 10, -4 }, { 5491, 10, -4 }, { -11179, 10, -4 }, { -7634, 10, -4 }, { -16, 10, -2 }, { 15071, 10, -4 }, { 11526, 10, -4 }, { -25311, 10, -4 }, { 1328, 10, -4 }, { 22742, 10, -4 }, { -34697, 10, -4 }, { -2297, 10, -3 }, { -35317, 10, -4 }, { -21245, 10, -4 }, { -24301, 10, -4 }, { 36497, 10, -4 }, { -15236, 10, -4 }, { 17747, 10, -4 }, { 25334, 10, -4 }, { 1909, 10, -3 }, { -25746, 10, -4 }, { -2982, 10, -3 }, { -31525, 10, -4 }, { 208, 10, -3 }, { -14429, 10, -4 } }, z { { 842, 10, -4 }, { 5509, 10, -4 }, { 6212, 10, -4 }, { -4874, 10, -4 }, { 738, 10, -4 }, { -2916, 10, -4 }, { 2906, 10, -4 }, { 2189, 10, -4 }, { -4347, 10, -4 }, { -5266, 10, -4 }, { 1441, 10, -4 }, { -32, 10, -3 }, { -2178, 10, -4 }, { 6813, 10, -4 }, { -4106, 10, -4 }, { 3448, 10, -4 }, { -2896, 10, -4 }, { -12, 10, -3 }, { -2103, 10, -4 }, { 4242, 10, -4 }, { 1467, 10, -4 }, { -6679, 10, -4 }, { -7168, 10, -4 }, { -8066, 10, -4 }, { 3077, 10, -4 }, { -3312, 10, -4 }, { 8205, 10, -4 }, { 16374, 10, -4 }, { -1041, 10, -4 }, { -5897, 10, -4 }, { -792, 10, -4 }, { 11282, 10, -4 }, { 7001, 10, -4 }, { 2121, 10, -4 }, { -16699, 10, -4 }, { 532, 10, -4 }, { -6839, 10, -4 }, { -4252, 10, -4 }, { -7492, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0391BFEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1017411, 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 { 40624, 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 18199734995334574712", "10411042 1 18120375612953567291", "10616163 171 18411700980412474662", "10693767 8 18056456552513733615", "10835480 77 18341322366453199168", "11458722 379 18335136484196868075", "12107183 9 17686049501354638522", "12236239 1 17312817173685926216", "12788726 201 18335697221872607489", "13402501 40 18341613736891712766", "13941206 138 17822291241167411811", "14790565 3 17619914955213552121", "14910302 57 18262512585904340372", "15163728 17 16010412571580935175", "15196674 1 18411418397202059914", "15352361 1 18411418444451877526", "15961568 22 17823415075685861932", "17492 89 18411419467055793654", "17844677 252 18412269449504541744", "1813 80 17531245097330281445", "18681886 176 18411417346037723104", "19141452 34 18201159966166473399", "200 152 17704070694238566760", "20645477 70 17846785100785930614", "20871999 31 18335417963215156361", "21236236 1 18413108347354803401", "21267235 1 18336552706839489211", "21279426 13 18339079259721340943", "221357 26 18413105073914523035", "221490 88 18412546539662222832", "22393880 68 18335981948619861870", "2297311 6 18409735088171289847", "23402539 116 18408880737250022557", "23557571 272 18412830183286279068", "23559900 14 18412256255396579112", "239999 70 18131356332579520398", "2871803 45 18408882958107005522", "3004659 81 18261109686519205386", "4214541 1 18410855443011855984", "5104073 3 18343016666858369568", "5283173 99 18335697213330502364", "559249 180 18263357002244862338", "59755656 215 18335979792720443703", "9709674 26 18411703179567540518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 12, 10, 0 }, { 299, 10, -2 }, { 74, 10, -2 }, { 956, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { 377, 10, -2 }, { 227, 10, -2 }, { -171, 10, -2 }, { 9, 10, -2 }, { 5, 10, -2 }, { 7, 10, -2 }, { 105, 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 { 950942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 11, 14, 16, 8, 15, 13, 3, 2, 9, 7, 5, 12, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.18", "11 -0.15", "12 0.56", "13 -0.15", "14 0.14", "15 -0.14", "16 0.1", "17 -0.14", "18 -0.15", "19 0.1", "2 -0.49", "20 -0.15", "21 -0.15", "22 0.14", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.46", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "38 0.4", "39 0.4", "4 -0.9", "5 0.09", "6 0.03", "7 -0.14", "8 0.36", "9 -0.15" } }, { 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 { 2, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 16 17 18 19 20 21 rings", "6 5 6 7 9 11 13 rings", "6 5 6 8 10 12 15 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 13 } } }