PC-Compounds ::= { { id { id cid 69123583 }, 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 { o, o, o, o, n, n, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 12, 13, 18, 27, 55, 27, 7, 8, 9, 14, 20, 25, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 41, 15, 16, 17, 21, 19, 24, 22, 26, 22, 23, 20, 27, 42, 23, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { 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, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -9281, 10, -3 }, { -18615, 10, -4 }, { 80009, 10, -4 }, { 75753, 10, -4 }, { -64355, 10, -4 }, { 39865, 10, -4 }, { -5133, 10, -3 }, { -72251, 10, -4 }, { -71753, 10, -4 }, { -4128, 10, -3 }, { -85833, 10, -4 }, { -85353, 10, -4 }, { -27536, 10, -4 }, { 35448, 10, -4 }, { 21537, 10, -4 }, { 46382, 10, -4 }, { 16171, 10, -4 }, { -5383, 10, -4 }, { 57771, 10, -4 }, { 53452, 10, -4 }, { 13441, 10, -4 }, { 2711, 10, -4 }, { -18, 10, -4 }, { 46306, 10, -4 }, { 31679, 10, -4 }, { 24536, 10, -4 }, { 71458, 10, -4 }, { -51998, 10, -4 }, { -47443, 10, -4 }, { -73698, 10, -4 }, { -67072, 10, -4 }, { -66334, 10, -4 }, { -73247, 10, -4 }, { -40417, 10, -4 }, { -4454, 10, -3 }, { -84829, 10, -4 }, { -9195, 10, -3 }, { -91118, 10, -4 }, { -8434, 10, -3 }, { -24254, 10, -4 }, { -28127, 10, -4 }, { 58838, 10, -4 }, { 17476, 10, -4 }, { -1592, 10, -4 }, { -5901, 10, -4 }, { 52536, 10, -4 }, { 36262, 10, -4 }, { 50215, 10, -4 }, { 24327, 10, -4 }, { 2676, 10, -3 }, { 37994, 10, -4 }, { 18731, 10, -4 }, { 28529, 10, -4 }, { 32804, 10, -4 }, { 89291, 10, -4 } }, y { { 2872, 10, -4 }, { -12206, 10, -4 }, { 10622, 10, -4 }, { -10892, 10, -4 }, { 3475, 10, -4 }, { 15009, 10, -4 }, { 3317, 10, -4 }, { 15101, 10, -4 }, { -8924, 10, -4 }, { -464, 10, -3 }, { 14984, 10, -4 }, { -8476, 10, -4 }, { -4798, 10, -4 }, { 2444, 10, -4 }, { -1391, 10, -4 }, { -5029, 10, -4 }, { -6757, 10, -4 }, { -8654, 10, -4 }, { 3339, 10, -4 }, { 1567, 10, -3 }, { 346, 10, -4 }, { -10388, 10, -4 }, { -3287, 10, -4 }, { -19173, 10, -4 }, { 26061, 10, -4 }, { -8747, 10, -4 }, { 124, 10, -4 }, { -553, 10, -4 }, { 13558, 10, -4 }, { 14897, 10, -4 }, { 24411, 10, -4 }, { -17691, 10, -4 }, { -10163, 10, -4 }, { -392, 10, -4 }, { -15011, 10, -4 }, { 16101, 10, -4 }, { 23304, 10, -4 }, { -17431, 10, -4 }, { -8162, 10, -4 }, { 5613, 10, -4 }, { -9556, 10, -4 }, { 24832, 10, -4 }, { 4461, 10, -4 }, { -14574, 10, -4 }, { -2028, 10, -4 }, { -2524, 10, -3 }, { -23516, 10, -4 }, { -20095, 10, -4 }, { 28344, 10, -4 }, { 23215, 10, -4 }, { 34816, 10, -4 }, { -13086, 10, -4 }, { 787, 10, -4 }, { -15627, 10, -4 }, { 8177, 10, -4 } }, z { { -1106, 10, -4 }, { 2452, 10, -4 }, { -3387, 10, -4 }, { -9363, 10, -4 }, { -848, 10, -4 }, { 3495, 10, -4 }, { -7474, 10, -4 }, { -5138, 10, -4 }, { -3589, 10, -4 }, { 792, 10, -4 }, { 1816, 10, -4 }, { 332, 10, -3 }, { -5761, 10, -4 }, { 269, 10, -4 }, { 1027, 10, -4 }, { -352, 10, -3 }, { 12733, 10, -4 }, { 1982, 10, -4 }, { -2537, 10, -4 }, { 1823, 10, -4 }, { -102, 10, -2 }, { 13209, 10, -4 }, { -9723, 10, -4 }, { -7836, 10, -4 }, { 8006, 10, -4 }, { 24966, 10, -4 }, { -5408, 10, -4 }, { -17724, 10, -4 }, { -8276, 10, -4 }, { -16019, 10, -4 }, { -2561, 10, -4 }, { 98, 10, -4 }, { -14396, 10, -4 }, { 10881, 10, -4 }, { 2202, 10, -4 }, { 12682, 10, -4 }, { -1815, 10, -4 }, { 787, 10, -4 }, { 14237, 10, -4 }, { -6928, 10, -4 }, { -15619, 10, -4 }, { 3879, 10, -4 }, { -19423, 10, -4 }, { 22274, 10, -4 }, { -18763, 10, -4 }, { -1182, 10, -4 }, { -7774, 10, -4 }, { -18022, 10, -4 }, { 25, 10, -3 }, { 17335, 10, -4 }, { 9734, 10, -4 }, { 33184, 10, -4 }, { 28562, 10, -4 }, { 22918, 10, -4 }, { -5415, 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 "041EBDFF00000001" }, { 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 { 621688, 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 { 50805, 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 14779265315577511227", "10165383 225 17313104164323797994", "106641 1 12901550152118189438", "10670039 82 17346601834004678185", "11135609 127 17916578882087561736", "11315181 36 18187363230632696021", "11408170 108 16343151213064443638", "11991303 11 17274813706183149231", "12643181 29 12967122823014225061", "13533116 47 17604139325554720819", "13668630 136 11527944565743431693", "13968360 50 16486979466326180127", "14251764 18 14851603284927469927", "14251764 46 16950282914289185326", "14294032 229 16660353788768541623", "14933364 13 18411418410899195781", "15183329 4 18060139825306228307", "15419008 91 11095597824505532067", "15690457 1 9655575201726845037", "1577012 14 18113610163473239563", "15840311 113 18041001777685363180", "1754911 235 18410848860008516821", "18335252 114 18202558484152385124", "20157964 124 18131635581956186694", "21033648 29 18115581694489279344", "21585482 111 18263642854463979229", "21792961 116 16988851553235649855", "221357 26 18413387627403006032", "22224240 67 16008748030538909115", "22956985 138 14709425324686483080", "23559900 14 18201152265295172338", "23576562 1 16055740126766007129", "249057 3 17917711331111927966", "25223398 141 16844154852647877319", "3004659 81 12751234809947917855", "3633792 109 18060426785378506758", "4073 2 18189055446329107043", "4325135 7 17346600768435939661", "4340502 62 11314026881693263048", "5104073 3 16516791569263170053", "5385378 56 17240758450077303651", "5758199 1 17530964683584948147", "59682541 35 15574716910844240653", "6126387 218 8718834189443753503", "67123 10 18412545427650704703", "9663363 56 14692568806516070322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52221, 10, -2 }, { 2777, 10, -2 }, { 169, 10, -2 }, { 121, 10, -2 }, { 4773, 10, -2 }, { 72, 10, -2 }, { -61, 10, -2 }, { 62, 10, -1 }, { 469, 10, -2 }, { -92, 10, -2 }, { -24, 10, -2 }, { -107, 10, -2 }, { -34, 10, -2 }, { 69, 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 { 1104239, 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 { 2965, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 57, 80, 38, 78, 103, 75, 26, 113, 66, 79, 89, 112, 84, 63, 30, 21, 88, 68, 111, 100, 81, 12, 29, 87, 47, 59, 53, 23, 93, 58, 83, 73, 90, 70, 27, 32, 22, 94, 28, 85, 34, 107, 54, 48, 99, 102, 76, 77, 92, 96, 52, 20, 5, 51, 95, 49, 97, 108, 104, 65, 86, 82, 10, 74, 37, 25, 55, 44, 2, 110, 6, 18, 15, 69, 72, 114, 4, 60, 91, 11, 109, 24, 9, 105, 33, 98, 46, 62, 61, 16, 71, 101, 35, 39, 45, 19, 50, 67, 8, 31, 13, 36, 3, 106, 7, 40, 17, 64, 41, 56, 43, 14 } } } } }, 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 { "31", "1 -0.56", "11 0.28", "12 0.28", "13 0.28", "14 -0.2", "15 0.05", "16 -0.18", "17 -0.14", "18 0.08", "19 -0.09", "2 -0.36", "20 -0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 0.26", "26 0.14", "27 0.81", "3 -0.65", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.81", "55 0.5", "6 0.05", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "3 3 4 27 anion", "5 6 14 16 19 20 rings", "6 1 5 8 9 11 12 rings", "6 15 17 18 21 22 23 rings" } } }, count { heavy-atom 27, 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 } } }