PC-Compounds ::= { { id { id cid 58169020 }, 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, 60, 61, 62 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 27, 13, 20, 32, 33, 11, 12, 14, 13, 17, 44, 14, 18, 9, 10, 13, 35, 11, 36, 37, 12, 38, 39, 40, 41, 42, 43, 15, 16, 45, 19, 20, 22, 23, 19, 46, 47, 21, 24, 48, 49, 25, 50, 26, 51, 28, 29, 27, 52, 27, 53, 30, 54, 31, 55, 32, 56, 32, 57, 34, 58, 59, 60, 61, 62 }, order { single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, 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, 60, 61, 62 }, conformers { { x { { -107463, 10, -4 }, { -42735, 10, -4 }, { 45757, 10, -4 }, { 93133, 10, -4 }, { -11536, 10, -4 }, { -57465, 10, -4 }, { 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-4 }, { 9845, 10, -3 }, { 118904, 10, -4 }, { 115815, 10, -4 }, { 119789, 10, -4 } }, y { { -5278, 10, -4 }, { -4444, 10, -4 }, { 20895, 10, -4 }, { -16494, 10, -4 }, { 7361, 10, -4 }, { -9527, 10, -4 }, { 28625, 10, -4 }, { -9641, 10, -4 }, { 3296, 10, -4 }, { -15198, 10, -4 }, { 13499, 10, -4 }, { -4775, 10, -4 }, { -7514, 10, -4 }, { 15815, 10, -4 }, { 10416, 10, -4 }, { 18696, 10, -4 }, { -8439, 10, -4 }, { 36371, 10, -4 }, { 31934, 10, -4 }, { 13537, 10, -4 }, { -1121, 10, -4 }, { -4975, 10, -4 }, { -10833, 10, -4 }, { -5223, 10, -4 }, { -3903, 10, -4 }, { -9762, 10, -4 }, { -6296, 10, -4 }, { -38, 10, -2 }, { -10434, 10, -4 }, { -7591, 10, -4 }, { -14225, 10, -4 }, { -12804, 10, -4 }, { -1542, 10, -3 }, { -12748, 10, -4 }, { -17175, 10, -4 }, { 7872, 10, -4 }, { 848, 10, -4 }, { -19021, 10, -4 }, { -23725, 10, -4 }, { 17545, 10, -4 }, { 2185, 10, -3 }, { -9365, 10, -4 }, { -2171, 10, -4 }, { -12007, 10, -4 }, { 99, 10, -4 }, { 4661, 10, -3 }, { 38764, 10, -4 }, { -2741, 10, -4 }, { -7624, 10, -4 }, { -2971, 10, -4 }, { -13541, 10, -4 }, { -1207, 10, -4 }, { -11627, 10, -4 }, { 27, 10, -3 }, { -11622, 10, -4 }, { -6452, 10, -4 }, { -18487, 10, -4 }, { -7101, 10, -4 }, { -24806, 10, -4 }, { -20772, 10, -4 }, { -3457, 10, -4 }, { -11969, 10, -4 } }, z { { 14965, 10, -4 }, { 9017, 10, -4 }, { 3909, 10, -4 }, { -859, 10, -4 }, { -5192, 10, -4 }, { -8613, 10, -4 }, { 155, 10, -3 }, { -12422, 10, -4 }, { -19929, 10, -4 }, { -5572, 10, -4 }, { -11343, 10, -4 }, { 268, 10, -3 }, { -2622, 10, -4 }, { -1823, 10, -4 }, { -2175, 10, -4 }, { 1148, 10, -4 }, { -2595, 10, -4 }, { 4717, 10, -4 }, { 467, 10, -3 }, { 941, 10, -4 }, { -2964, 10, -4 }, { 10872, 10, -4 }, { -10132, 10, -4 }, { -2408, 10, -4 }, { 16804, 10, -4 }, { -4201, 10, -4 }, { 9267, 10, -4 }, { -13681, 10, -4 }, { 9385, 10, -4 }, { -13161, 10, -4 }, { 9906, 10, -4 }, { -1367, 10, -4 }, { 11767, 10, -4 }, { 9462, 10, -4 }, { -19726, 10, -4 }, { -2381, 10, -3 }, { -28636, 10, -4 }, { -13326, 10, -4 }, { 831, 10, -4 }, { -3549, 10, -4 }, { -17852, 10, -4 }, { 5899, 10, -4 }, { 11878, 10, -4 }, { -18482, 10, -4 }, { -5179, 10, -4 }, { 739, 10, -3 }, { 7337, 10, -4 }, { -13155, 10, -4 }, { 3777, 10, -4 }, { 17336, 10, -4 }, { -20635, 10, -4 }, { 27289, 10, -4 }, { -10064, 10, -4 }, { -22919, 10, -4 }, { 1822, 10, -3 }, { -2197, 10, -3 }, { 19193, 10, -4 }, { 17729, 10, -4 }, { 17279, 10, -4 }, { 3515, 10, -4 }, { 3836, 10, -4 }, { 18956, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037796BC00000001" }, { 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 { 1106497, 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 { 45672, 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 12319735878131764758", "10076449 9 18113338609258955557", "10209105 3 18270121197483833846", "10280341 67 15266520426778689843", "10429389 143 12607410971015763059", "10930396 42 14836400324723416683", "11103572 95 15769782350827651591", "11297750 10 18409718569833870276", "11374522 79 18187079517398328138", "11411753 29 18040708177963728765", "11456790 92 17774733039019275937", "11476731 38 18334862741015813324", "12013929 2 18187080647375159463", "12144603 126 17988645263380533908", "12592606 108 18341893030621090751", "12758862 56 18409163354978340699", "13553643 46 14405190560687919003", "13673619 4 18260827107409359277", "14216079 64 18341896290221420702", "14344974 52 13623821548503068558", "14347424 109 17917429886105718480", "14444916 359 17967813864810244267", "150020 25 14707216534269201109", "15247644 1 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"45377200 153 15936984041293524793", "4756326 101 14117523100176550155", "5219985 9 18412263939119529868", "54039377 194 18335419050316467244", "5470011 282 17240490225749674318", "5719381 82 18186799171728763258", "57828716 72 12319735839888867171", "6058803 2 17269742895641683421", "636775 8 16081093684545709483", "6673363 416 12540695908077487959", "9663363 56 18411978062307353058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65988, 10, -2 }, { 381, 10, -1 }, { 261, 10, -2 }, { 137, 10, -2 }, { 316, 10, -2 }, { 311, 10, -2 }, { -9, 10, -2 }, { -3116, 10, -2 }, { 1234, 10, -2 }, { 305, 10, -2 }, { 43, 10, -2 }, { -112, 10, -2 }, { -29, 10, -2 }, { -57, 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 { 1418391, 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 { 3638, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 19, 42, 44, 37, 99, 88, 36, 87, 45, 63, 59, 24, 47, 7, 26, 65, 28, 46, 57, 48, 38, 10, 53, 17, 41, 76, 62, 22, 97, 91, 33, 55, 74, 15, 49, 34, 96, 25, 32, 69, 51, 90, 61, 60, 11, 9, 67, 56, 75, 78, 16, 77, 98, 39, 66, 20, 86, 100, 3, 21, 80, 50, 27, 23, 95, 68, 92, 102, 35, 54, 29, 64, 72, 31, 93, 58, 73, 18, 94, 14, 81, 40, 30, 5, 4, 89, 83, 13, 6, 101, 12, 8, 70, 52, 71, 84, 82, 2, 85, 79 } } } } }, 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 { "43", "1 -0.19", "11 0.37", "12 0.37", "13 0.57", "14 0.41", "15 -0.15", "16 0.09", "17 0.12", "18 0.16", "19 -0.15", "2 -0.57", "20 0.42", "21 0.2", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.36", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.62", "8 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 { 102, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 5 7 14 cation", "6 17 22 23 25 26 27 rings", "6 24 28 29 30 31 32 rings", "6 5 8 9 10 11 12 rings", "6 7 14 15 16 18 19 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 6 } } }