PC-Compounds ::= { { id { id cid 60622848 }, 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, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31 }, aid2 { 20, 22, 26, 12, 23, 31, 25, 31, 9, 11, 12, 10, 16, 17, 15, 20, 10, 32, 33, 34, 35, 14, 36, 37, 13, 15, 38, 39, 18, 19, 22, 40, 41, 42, 43, 44, 45, 26, 46, 27, 47, 21, 24, 28, 48, 24, 25, 49, 29, 30, 30, 50, 29, 51, 52, 53, 54, 55 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 25281, 10, -4 }, { -14612, 10, -4 }, { -12348, 10, -4 }, { 53362, 10, -4 }, { 73791, 10, -4 }, { -30622, 10, -4 }, { -50123, 10, -4 }, { 14138, 10, -4 }, { -36657, 10, -4 }, { -43929, 10, -4 }, { -39158, 10, -4 }, { -17598, 10, -4 }, { -9688, 10, -4 }, { -379, 10, -2 }, { 4201, 10, -4 }, { -61011, 10, -4 }, { -40187, 10, -4 }, { -26614, 10, -4 }, { -48023, 10, -4 }, { 25661, 10, -4 }, { 38358, 10, -4 }, { 8308, 10, -4 }, { 51074, 10, -4 }, { 38701, 10, -4 }, { 6274, 10, -3 }, { -25449, 10, -4 }, { -46858, 10, -4 }, { 50277, 10, -4 }, { 62676, 10, -4 }, { -3557, 10, -3 }, { 67777, 10, -4 }, { -43644, 10, -4 }, { -28994, 10, -4 }, { -3736, 10, -3 }, { -51692, 10, -4 }, { -36236, 10, -4 }, { -49544, 10, -4 }, { -1505, 10, -3 }, { -9231, 10, -4 }, { -65811, 10, -4 }, { -57509, 10, -4 }, { -6881, 10, -3 }, { -35364, 10, -4 }, { -44921, 10, -4 }, { -32407, 10, -4 }, { -18677, 10, -4 }, { -5687, 10, -3 }, { 2375, 10, -4 }, { 29662, 10, -4 }, { -54738, 10, -4 }, { 50539, 10, -4 }, { 71893, 10, -4 }, { -3466, 10, -3 }, { 71384, 10, -4 }, { 70937, 10, -4 } }, y { { -27664, 10, -4 }, { 47, 10, -1 }, { -1901, 10, -4 }, { 20968, 10, -4 }, { 922, 10, -3 }, { -4386, 10, -4 }, { -29698, 10, -4 }, { -11775, 10, -4 }, { -10816, 10, -4 }, { -23589, 10, -4 }, { 5272, 10, -4 }, { -7256, 10, -4 }, { -17604, 10, -4 }, { 19046, 10, -4 }, { -19644, 10, -4 }, { -38634, 10, -4 }, { -37027, 10, -4 }, { 26775, 10, -4 }, { 24116, 10, -4 }, { -15126, 10, -4 }, { -908, 10, -3 }, { -28835, 10, -4 }, { 8891, 10, -4 }, { 352, 10, -3 }, { 2183, 10, -4 }, { 39575, 10, -4 }, { 36916, 10, -4 }, { -15935, 10, -4 }, { -10268, 10, -4 }, { 44645, 10, -4 }, { 21111, 10, -4 }, { -3785, 10, -4 }, { -12726, 10, -4 }, { -30612, 10, -4 }, { -2082, 10, -3 }, { 5675, 10, -4 }, { 1762, 10, -4 }, { -27141, 10, -4 }, { -14224, 10, -4 }, { -43043, 10, -4 }, { -46766, 10, -4 }, { -33081, 10, -4 }, { -44991, 10, -4 }, { -41611, 10, -4 }, { -3041, 10, -3 }, { 23064, 10, -4 }, { 18205, 10, -4 }, { -35954, 10, -4 }, { 9045, 10, -4 }, { 40865, 10, -4 }, { -25856, 10, -4 }, { -15539, 10, -4 }, { 5461, 10, -3 }, { 298, 10, -2 }, { 22122, 10, -4 } }, z { { 17067, 10, -4 }, { 5759, 10, -4 }, { 18827, 10, -4 }, { -12653, 10, -4 }, { -7609, 10, -4 }, { 4781, 10, -4 }, { -14581, 10, -4 }, { -9, 10, -4 }, { -6827, 10, -4 }, { -2891, 10, -4 }, { 11663, 10, -4 }, { 9025, 10, -4 }, { 908, 10, -4 }, { 5822, 10, -4 }, { 5479, 10, -4 }, { -10578, 10, -4 }, { -22453, 10, -4 }, { 8552, 10, -4 }, { -2328, 10, -4 }, { 5356, 10, -4 }, { 2119, 10, -4 }, { 14905, 10, -4 }, { -6811, 10, -4 }, { -3902, 10, -4 }, { -3932, 10, -4 }, { 313, 10, -3 }, { -7748, 10, -4 }, { 506, 10, -3 }, { 2013, 10, -4 }, { -5022, 10, -4 }, { -13122, 10, -4 }, { -11526, 10, -4 }, { -14349, 10, -4 }, { 2383, 10, -4 }, { 4369, 10, -4 }, { 22232, 10, -4 }, { 11528, 10, -4 }, { 1137, 10, -4 }, { -9504, 10, -4 }, { -19387, 10, -4 }, { -4116, 10, -4 }, { -5248, 10, -4 }, { -16665, 10, -4 }, { -31214, 10, -4 }, { -26375, 10, -4 }, { 14958, 10, -4 }, { -4536, 10, -4 }, { 20468, 10, -4 }, { -6258, 10, -4 }, { -14093, 10, -4 }, { 9472, 10, -4 }, { 4203, 10, -4 }, { -924, 10, -3 }, { -7498, 10, -4 }, { -23569, 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 "039D080000000001" }, { 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 { 73261, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45828, 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 { "10595046 47 18409164428725951930", "10670039 82 18411138069540812648", "11101153 10 18263365943944571589", "11315621 246 17916584383434370023", "11477941 20 18271236239755088885", "11513181 2 17766275371596512549", "12107183 9 17829883244666930106", "12422481 6 16588598495845097620", "12788726 201 18337940252139404395", "13673619 4 17059495287243284475", "13690498 29 18201152247899375911", "14114206 34 18055604413490106591", "14114211 80 17841158753832319617", "14202776 33 18343863346430333215", "14556957 393 18337107964480052023", "14767858 380 18265328585112180806", "14784336 7 18048599523181050901", "14790565 3 18260839185368604360", "15538507 32 18051695739293079231", "15575132 122 18411423890491598793", "15705408 1 17618755383021105063", "15876981 60 18408606989478874629", "16708801 149 18040441005792089032", "16992828 155 18261391084039572565", "19427546 20 18411978062307580495", "20101258 96 18338797918648317371", "20511986 3 17896316922221635249", "21033648 29 15213014925488221067", "21049683 271 18044652238722223671", "21120745 212 18413106191444465251", "21796203 349 17978813508221411395", "22122407 14 18042415629648182416", "23516275 100 17837200846753681736", "245318 6 17678485020301380932", "249057 25 18187348923174195242", "255183 451 17769078383888932199", "2838139 119 18334020497454196970", "3388396 114 17976826702655613725", "44249763 50 18058713763252000936", "5486654 36 10231746795388492875", "550186 72 18410013268966483513", "563151 97 18334013869671488234", "6036956 94 18189909607956088508", "6058803 2 18190445074671862555", "6371009 1 18187641474950416772", "6608658 132 18339080492139539158", "6700243 42 17773059590120496863", "6898599 12 18339637837793537781", "7237137 82 18202001040673909619", "7808743 9 18340204068732617315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60199, 10, -2 }, { 1774, 10, -2 }, { 621, 10, -2 }, { 149, 10, -2 }, { 231, 10, -1 }, { 402, 10, -2 }, { -12, 10, -2 }, { 338, 10, -2 }, { -757, 10, -2 }, { -1182, 10, -2 }, { -135, 10, -2 }, { -56, 10, -2 }, { -102, 10, -2 }, { -495, 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 { 1285585, 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 { 3404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 28, 61, 65, 88, 26, 91, 7, 62, 56, 46, 74, 25, 75, 49, 43, 30, 92, 53, 73, 34, 71, 64, 19, 20, 89, 36, 12, 59, 3, 21, 72, 70, 40, 41, 18, 55, 67, 83, 90, 31, 14, 5, 82, 93, 15, 51, 16, 32, 23, 8, 45, 81, 42, 86, 17, 77, 54, 85, 68, 76, 63, 78, 11, 29, 35, 37, 22, 58, 47, 66, 48, 13, 10, 33, 9, 2, 87, 6, 79, 84, 38, 44, 24, 69, 50, 60, 80, 4, 57, 39, 27 } } } } }, 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 { "39", "1 -0.08", "10 0.27", "11 0.44", "12 0.57", "13 0.24", "14 -0.14", "15 0.05", "16 0.27", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.33", "21 0.05", "22 -0.11", "23 0.08", "24 -0.15", "25 0.08", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.56", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.66", "7 -0.81", "8 -0.57", "9 0.3" } }, { 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 { 96, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 acceptor", "5 1 8 15 20 22 rings", "5 4 5 23 25 31 rings", "6 14 18 19 26 27 30 rings", "6 21 23 24 25 28 29 rings" } } }, count { heavy-atom 31, 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 } } }