PC-Compounds ::= { { id { id cid 59237280 }, 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 }, element { o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 15, 17, 16, 49, 31, 32, 9, 10, 13, 11, 12, 14, 17, 18, 18, 21, 24, 17, 20, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 41, 42, 16, 43, 44, 45, 46, 47, 48, 19, 20, 22, 23, 27, 28, 25, 50, 26, 51, 52, 53, 54, 26, 55, 56, 29, 57, 30, 58, 31, 59, 31, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 63 }, conformers { { x { { -15997, 10, -4 }, { 7751, 10, -3 }, { 24492, 10, -4 }, { 20178, 10, -4 }, { 46155, 10, -4 }, { 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10, -4 }, { 7363, 10, -4 }, { 17036, 10, -4 }, { 40763, 10, -4 }, { 27071, 10, -4 }, { 37248, 10, -4 } }, y { { 32549, 10, -4 }, { -329, 10, -3 }, { -38112, 10, -4 }, { 26376, 10, -4 }, { 13723, 10, -4 }, { 9843, 10, -4 }, { -13307, 10, -4 }, { 22704, 10, -4 }, { 13224, 10, -4 }, { 28389, 10, -4 }, { 11693, 10, -4 }, { 26872, 10, -4 }, { 27817, 10, -4 }, { 12298, 10, -4 }, { 31072, 10, -4 }, { -2381, 10, -4 }, { 21212, 10, -4 }, { -1055, 10, -4 }, { -869, 10, -4 }, { 11623, 10, -4 }, { -19618, 10, -4 }, { -1239, 10, -3 }, { 12205, 10, -4 }, { -1841, 10, -3 }, { -11518, 10, -4 }, { 794, 10, -4 }, { -17904, 10, -4 }, { -27544, 10, -4 }, { -24118, 10, -4 }, { -33758, 10, -4 }, { -32046, 10, -4 }, { -46075, 10, -4 }, { 11901, 10, -4 }, { 5153, 10, -4 }, { 21285, 10, -4 }, { 38491, 10, -4 }, { 18808, 10, -4 }, { 1619, 10, -4 }, { 2801, 10, -3 }, { 34936, 10, -4 }, { 18973, 10, -4 }, { 36145, 10, -4 }, { 16675, 10, -4 }, { 17715, 10, -4 }, { 40813, 10, -4 }, { 24052, 10, -4 }, { -758, 10, -3 }, { -7546, 10, -4 }, { -12749, 10, -4 }, { -22213, 10, -4 }, { 21721, 10, -4 }, { -15629, 10, -4 }, { -29308, 10, -4 }, { -14272, 10, -4 }, { -20401, 10, -4 }, { 156, 10, -3 }, { -11843, 10, -4 }, { -29078, 10, -4 }, { -22757, 10, -4 }, { -39748, 10, -4 }, { -5014, 10, -3 }, { -54615, 10, -4 }, { -40037, 10, -4 } }, z { { 2175, 10, -4 }, { 71, 10, -2 }, { -13319, 10, -4 }, { -1166, 10, -4 }, { -2138, 10, -4 }, { 5855, 10, -4 }, { 952, 10, -3 }, { -2397, 10, -4 }, { 4935, 10, -4 }, { -12557, 10, -4 }, { 9244, 10, -4 }, { -8244, 10, -4 }, { -5288, 10, -4 }, { 1998, 10, -4 }, { 6661, 10, -4 }, { 3237, 10, -4 }, { 1871, 10, -4 }, { 5409, 10, -4 }, { 1207, 10, -4 }, { -2718, 10, -4 }, { 3703, 10, -4 }, { 83, 10, -3 }, { -6987, 10, -4 }, { 22455, 10, -4 }, { -3478, 10, -4 }, { -739, 10, -3 }, { -9869, 10, -4 }, { 11554, 10, -4 }, { -15589, 10, -4 }, { 5835, 10, -4 }, { -7737, 10, -4 }, { -4713, 10, -4 }, { 13853, 10, -4 }, { -2049, 10, -4 }, { -2063, 10, -3 }, { -16624, 10, -4 }, { 17324, 10, -4 }, { 13385, 10, -4 }, { -17144, 10, -4 }, { -1279, 10, -4 }, { -10716, 10, -4 }, { -1238, 10, -3 }, { -5537, 10, -4 }, { 11297, 10, -4 }, { 10739, 10, -4 }, { 1503, 10, -3 }, { -6323, 10, -4 }, { 10848, 10, -4 }, { 7726, 10, -4 }, { 3573, 10, -4 }, { -10105, 10, -4 }, { 30465, 10, -4 }, { 22252, 10, -4 }, { 25368, 10, -4 }, { -3838, 10, -4 }, { -10779, 10, -4 }, { -16223, 10, -4 }, { 22177, 10, -4 }, { -26168, 10, -4 }, { 12509, 10, -4 }, { -10807, 10, -4 }, { -689, 10, -4 }, { 3171, 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 "0387E3A000000009" }, { 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 { 1180957, 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 { 55997, 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 { "107951 10 17459466835349246641", "10939801 23 18337385050765362392", "11135926 11 18412820271087420069", "11204353 107 17761785361684548916", "11513181 2 18129662967727732911", "11578080 2 17097466745588435581", "12838863 1 18339913896315633590", "13402501 40 18410573993831361860", "14251757 5 17905346357039071700", "14647877 51 18051978018161890814", "14725015 67 18410851083615068384", "15403338 16 17386827474805733794", "15444296 9 18113891616421583861", "15815584 197 18267326324656658871", "15961568 22 18336824199863674590", "15968369 153 18058151861877481802", "16664035 1 18413107290334796481", "16719943 64 18337954605760942328", "18681886 176 18336540612375893808", "19319366 153 17677603345241216632", "20028762 73 18342174471264235444", 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-2 }, { -4, 10, -2 }, { 67, 10, -2 }, { 6, 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 { 1311785, 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 { 3428, 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 { 9, 98, 32, 25, 82, 78, 102, 54, 109, 117, 3, 59, 106, 35, 84, 15, 70, 49, 75, 114, 28, 130, 128, 36, 64, 93, 101, 73, 74, 18, 6, 46, 107, 40, 52, 112, 34, 88, 14, 60, 51, 67, 8, 87, 39, 44, 124, 19, 79, 66, 108, 53, 104, 110, 50, 63, 115, 43, 90, 86, 45, 121, 120, 23, 2, 91, 26, 37, 24, 48, 31, 55, 69, 61, 12, 21, 111, 71, 94, 126, 29, 17, 38, 89, 58, 41, 113, 129, 42, 95, 85, 13, 131, 100, 116, 118, 30, 22, 4, 132, 65, 123, 47, 92, 5, 57, 97, 127, 68, 105, 10, 122, 96, 125, 1, 81, 16, 80, 20, 62, 83, 119, 72, 7, 56, 77, 33, 11, 103, 27, 76, 99 } } } } }, 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 { "40", "1 -0.36", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.28", "16 0.28", "17 0.7", "18 0.41", "2 -0.68", "20 0.31", "21 0.1", "22 -0.15", "23 -0.15", "24 0.37", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "4 -0.81", "49 0.4", "5 -0.81", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "7 -0.57", "8 -0.62", "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 { 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 6 7 18 cation", "3 6 8 17 cation", "6 19 20 22 23 25 26 rings", "6 21 27 28 29 30 31 rings", "6 4 5 9 10 11 12 rings", "6 6 8 17 18 19 20 rings" } } }, count { heavy-atom 32, 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 } } }