PC-Compounds ::= { { id { id cid 71057388 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 16, 17, 31, 12, 15, 17, 6, 16, 23, 27, 28, 19, 31, 57, 32, 33, 68, 35, 75, 76, 11, 12, 14, 16, 13, 39, 40, 41, 42, 15, 43, 44, 18, 45, 46, 47, 48, 19, 21, 22, 20, 49, 24, 50, 51, 25, 52, 26, 53, 54, 55, 56, 29, 32, 30, 58, 30, 59, 60, 61, 62, 63, 64, 65, 33, 34, 66, 35, 67, 36, 37, 69, 70, 71, 38, 72, 38, 73, 74 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 16, parity any, type tetrahedral }, tetrahedral { center 19, above 7, top 17, bottom 20, below 49, parity clockwise, type tetrahedral } }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 17817, 10, -4 }, { -2488, 10, -4 }, { -16865, 10, -4 }, { 3004, 10, -4 }, { 33905, 10, -4 }, { 43013, 10, -4 }, { -24527, 10, -4 }, { -61821, 10, -4 }, { -32023, 10, -4 }, { 26577, 10, -4 }, { 22888, 10, -4 }, { 17157, 10, -4 }, { 9232, 10, -4 }, { 41098, 10, -4 }, { -1143, 10, -4 }, { 25626, 10, -4 }, { -5781, 10, -4 }, { 42192, 10, -4 }, { -20169, 10, -4 }, { -2816, 10, -3 }, { 44401, 10, -4 }, { 41001, 10, -4 }, { 33856, 10, -4 }, { -40996, 10, -4 }, { 45419, 10, -4 }, { 42019, 10, -4 }, { 56936, 10, -4 }, { 40708, 10, -4 }, { -43455, 10, -4 }, { 44229, 10, -4 }, { -22524, 10, -4 }, { -52472, 10, -4 }, { -5659, 10, -3 }, { -35743, 10, -4 }, { -27873, 10, -4 }, { -62421, 10, -4 }, { -41444, 10, -4 }, { -5458, 10, -3 }, { 30369, 10, -4 }, { 21501, 10, -4 }, { 17599, 10, -4 }, { 19501, 10, -4 }, { 5812, 10, -4 }, { 10284, 10, -4 }, { 47917, 10, -4 }, { 45289, 10, -4 }, { -2892, 10, -4 }, { -10564, 10, -4 }, { -20902, 10, -4 }, { -30553, 10, -4 }, { -2221, 10, -3 }, { 45582, 10, -4 }, { 39415, 10, -4 }, { 3241, 10, -3 }, { 25772, 10, -4 }, { 43356, 10, -4 }, { -28683, 10, -4 }, { 4719, 10, -3 }, { 41123, 10, -4 }, { 58572, 10, -4 }, { 60429, 10, -4 }, { 63413, 10, -4 }, { 30113, 10, -4 }, { 45565, 10, -4 }, { 44804, 10, -4 }, { 45039, 10, -4 }, { -54843, 10, -4 }, { -71207, 10, -4 }, { -25525, 10, -4 }, { -19975, 10, -4 }, { -3645, 10, -3 }, { -72647, 10, -4 }, { -35551, 10, -4 }, { -5881, 10, -3 }, { -23923, 10, -4 }, { -35547, 10, -4 } }, y { { -23336, 10, -4 }, { -10554, 10, -4 }, { -33926, 10, -4 }, { -289, 10, -4 }, { -20626, 10, -4 }, { -11644, 10, -4 }, { -19828, 10, -4 }, { 3777, 10, -4 }, { -54427, 10, -4 }, { -1419, 10, -4 }, { 7065, 10, -4 }, { 1253, 10, -4 }, { 13851, 10, -4 }, { 1323, 10, -4 }, { 4706, 10, -4 }, { -16107, 10, -4 }, { -6298, 10, -4 }, { 13945, 10, -4 }, { -7413, 10, -4 }, { 4557, 10, -4 }, { 26134, 10, -4 }, { 13485, 10, -4 }, { -34604, 10, -4 }, { 6426, 10, -4 }, { 37864, 10, -4 }, { 25214, 10, -4 }, { -1478, 10, -3 }, { -9926, 10, -4 }, { 16097, 10, -4 }, { 37403, 10, -4 }, { -32227, 10, -4 }, { -999, 10, -4 }, { 14219, 10, -4 }, { 26301, 10, -4 }, { -43637, 10, -4 }, { 22066, 10, -4 }, { 34228, 10, -4 }, { 32126, 10, -4 }, { 14543, 10, -4 }, { 787, 10, -4 }, { 11625, 10, -4 }, { -518, 10, -3 }, { 17116, 10, -4 }, { 22921, 10, -4 }, { 3322, 10, -4 }, { -6973, 10, -4 }, { -4018, 10, -4 }, { 10119, 10, -4 }, { -8515, 10, -4 }, { 3502, 10, -4 }, { 13742, 10, -4 }, { 26736, 10, -4 }, { 4055, 10, -4 }, { -35291, 10, -4 }, { -40095, 10, -4 }, { -39244, 10, -4 }, { -19576, 10, -4 }, { 47349, 10, -4 }, { 24852, 10, -4 }, { -16933, 10, -4 }, { -23547, 10, -4 }, { -6357, 10, -4 }, { -9176, 10, -4 }, { -74, 10, -3 }, { -18269, 10, -4 }, { 46533, 10, -4 }, { -9244, 10, -4 }, { 164, 10, -4 }, { 28183, 10, -4 }, { -47002, 10, -4 }, { -40322, 10, -4 }, { 20438, 10, -4 }, { 42127, 10, -4 }, { 38404, 10, -4 }, { -58036, 10, -4 }, { -62192, 10, -4 } }, z { { 324, 10, -4 }, { -25311, 10, -4 }, { 1318, 10, -4 }, { -5165, 10, -4 }, { 16832, 10, -4 }, { 2275, 10, -3 }, { -15494, 10, -4 }, { 158, 10, -4 }, { -9017, 10, -4 }, { 3121, 10, -4 }, { 15503, 10, -4 }, { -8747, 10, -4 }, { 14326, 10, -4 }, { -1022, 10, -4 }, { 7988, 10, -4 }, { 6558, 10, -4 }, { -14217, 10, -4 }, { -9075, 10, -4 }, { -9783, 10, -4 }, { -14765, 10, -4 }, { -2665, 10, -4 }, { -22964, 10, -4 }, { 20985, 10, -4 }, { -7054, 10, -4 }, { -10144, 10, -4 }, { -30446, 10, -4 }, { 19733, 10, -4 }, { 37053, 10, -4 }, { 309, 10, -3 }, { -24035, 10, -4 }, { -9459, 10, -4 }, { -863, 10, -3 }, { 7447, 10, -4 }, { 9004, 10, -4 }, { -17867, 10, -4 }, { 17459, 10, -4 }, { 19031, 10, -4 }, { 23177, 10, -4 }, { 18218, 10, -4 }, { 24286, 10, -4 }, { -12211, 10, -4 }, { -17312, 10, -4 }, { 24217, 10, -4 }, { 8236, 10, -4 }, { 7194, 10, -4 }, { -6872, 10, -4 }, { 14394, 10, -4 }, { 7044, 10, -4 }, { 107, 10, -3 }, { -25433, 10, -4 }, { -13985, 10, -4 }, { 8111, 10, -4 }, { -28129, 10, -4 }, { 31798, 10, -4 }, { 16077, 10, -4 }, { 18191, 10, -4 }, { -24764, 10, -4 }, { -5159, 10, -4 }, { -41263, 10, -4 }, { 9122, 10, -4 }, { 25318, 10, -4 }, { 22412, 10, -4 }, { 39687, 10, -4 }, { 40522, 10, -4 }, { 42874, 10, -4 }, { -29859, 10, -4 }, { -15209, 10, -4 }, { 1157, 10, -4 }, { 5854, 10, -4 }, { -24654, 10, -4 }, { -238, 10, -2 }, { 20694, 10, -4 }, { 2361, 10, -3 }, { 30978, 10, -4 }, { -3987, 10, -4 }, { -14602, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043C3FEC00000001" }, { 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 { 1192926, 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 { 60988, 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 { "11049842 53 18130793291730647046", "11445158 3 18116149956995310703", "12342043 65 15502938493822318728", "12422481 6 17911225127367959545", "12788726 201 18196648725539543775", "13540713 5 18189885577760922286", "13726171 33 17986408886499113400", "13782708 43 15647616627804633232", "14347329 18 17917444128364756949", "14790565 3 18271258118656546253", "14950920 106 17677057828401995377", "15001296 14 18270687600749774829", "15021287 119 17896308139166080224", "15131766 46 17750797846881562909", "15238133 3 18130782330899786392", "15328829 1 18409731725634410152", "17809404 112 15841257242394511742", "19246450 95 17833529220638971792", "19319366 153 18334013908341368584", "21033650 10 17906198457165355052", "21120745 212 17980490276052581295", "21796203 349 17532651235695939458", "23559900 14 17702673133376475486", "249057 25 18340196424012901933", "25223398 141 17627797418249720440", "38570 142 18189920719415401780", "4058900 60 17985571986889247369", "5223283 242 14332582042093008969", "563151 74 17895489097567105512", "5912855 24 18116433828701396259", "6058803 2 18336532919582960342", "6700243 42 17414726667300836110", "86090 222 16010455430579352859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73453, 10, -2 }, { 146, 10, -1 }, { 556, 10, -2 }, { 306, 10, -2 }, { 959, 10, -2 }, { 403, 10, -2 }, { 83, 10, -2 }, { -989, 10, -2 }, { 419, 10, -2 }, { 157, 10, -2 }, { -132, 10, -2 }, { -312, 10, -2 }, { -26, 10, -2 }, { -93, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1568799, 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 { 4044, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 53, 31, 87, 171, 94, 142, 147, 271, 256, 93, 13, 129, 28, 51, 266, 253, 108, 155, 201, 39, 132, 55, 150, 163, 88, 112, 227, 83, 257, 215, 67, 86, 252, 10, 241, 137, 199, 173, 268, 69, 114, 76, 4, 204, 217, 244, 34, 68, 162, 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117, 192, 5, 11, 2, 37, 89, 17, 36 } } } } }, 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 { "49", "1 -0.57", "10 0.06", "12 0.3", "14 0.14", "15 0.3", "16 0.57", "17 0.57", "18 -0.14", "19 0.36", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 0.3", "24 -0.18", "25 -0.15", "26 -0.15", "27 0.27", "28 0.27", "3 -0.57", "30 -0.15", "31 0.57", "32 -0.3", "33 -0.15", "34 -0.15", "35 0.33", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.66", "5 -0.35", "52 0.15", "53 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.55", "66 0.15", "67 0.15", "68 0.27", "69 0.15", "7 -0.73", "72 0.15", "73 0.15", "74 0.15", "75 0.36", "76 0.36", "8 0.03", "9 -0.99" } }, { 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 { 132, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "5 8 24 29 32 33 rings", "6 18 21 22 25 26 30 rings", "6 29 33 34 36 37 38 rings", "6 4 10 11 12 13 15 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }