PC-Compounds ::= { { id { id cid 71305063 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 18, 20, 52, 4, 15, 17, 10, 14, 19, 18, 22, 25, 28, 29, 28, 30, 10, 11, 12, 13, 14, 16, 32, 33, 34, 35, 36, 37, 38, 39, 15, 18, 40, 41, 42, 20, 43, 44, 21, 22, 45, 46, 23, 24, 47, 26, 48, 27, 49, 26, 27, 50, 51, 31, 30, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, 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, 56, 57 }, conformers { { x { { -2686, 10, -3 }, { -61823, 10, -4 }, { -41747, 10, -4 }, { -43922, 10, -4 }, { -8275, 10, -4 }, { -1532, 10, -3 }, { 55475, 10, -4 }, { 76328, 10, -4 }, { -2982, 10, -3 }, { -31696, 10, -4 }, { -19763, 10, -4 }, { -24036, 10, -4 }, { -43005, 10, -4 }, { -22001, 10, -4 }, { -28687, 10, -4 }, { -23759, 10, -4 }, { -52815, 10, -4 }, { -23448, 10, -4 }, { -736, 10, -4 }, { -57828, 10, -4 }, { 14081, 10, -4 }, { -5685, 10, -4 }, { 22382, 10, -4 }, { 19619, 10, -4 }, { 41758, 10, -4 }, { 36221, 10, -4 }, { 33458, 10, -4 }, { 63791, 10, -4 }, { 63203, 10, -4 }, { 7603, 10, -3 }, { 58877, 10, -4 }, { -18444, 10, -4 }, { -9839, 10, -4 }, { -30591, 10, -4 }, { -14163, 10, -4 }, { -22909, 10, -4 }, { -48195, 10, -4 }, { -49939, 10, -4 }, { -41181, 10, -4 }, { -24872, 10, -4 }, { -16014, 10, -4 }, { -3312, 10, -3 }, { -49716, 10, -4 }, { -60871, 10, -4 }, { -50042, 10, -4 }, { -6645, 10, -3 }, { -53, 10, -4 }, { 18342, 10, -4 }, { 13365, 10, -4 }, { 42503, 10, -4 }, { 37589, 10, -4 }, { -64995, 10, -4 }, { 59161, 10, -4 }, { 85067, 10, -4 }, { 56648, 10, -4 }, { 49958, 10, -4 }, { 6656, 10, -3 } }, y { { -30733, 10, -4 }, { -14759, 10, -4 }, { -5801, 10, -4 }, { 7342, 10, -4 }, { 4051, 10, -4 }, { -2619, 10, -3 }, { 981, 10, -4 }, { 296, 10, -4 }, { 2719, 10, -3 }, { 12158, 10, -4 }, { 33584, 10, -4 }, { 28847, 10, -4 }, { 35291, 10, -4 }, { 2043, 10, -4 }, { -959, 10, -3 }, { 32615, 10, -4 }, { -14206, 10, -4 }, { -22871, 10, -4 }, { -5716, 10, -4 }, { -22953, 10, -4 }, { -3959, 10, -4 }, { -18632, 10, -4 }, { -15089, 10, -4 }, { 882, 10, -3 }, { -661, 10, -4 }, { -1344, 10, -3 }, { 1047, 10, -3 }, { -267, 10, -3 }, { 6635, 10, -4 }, { 6098, 10, -4 }, { -9152, 10, -4 }, { 44205, 10, -4 }, { 29066, 10, -4 }, { 2424, 10, -3 }, { 24208, 10, -4 }, { 39435, 10, -4 }, { 34272, 10, -4 }, { 31852, 10, -4 }, { 45963, 10, -4 }, { 22221, 10, -4 }, { 37194, 10, -4 }, { 37902, 10, -4 }, { -20241, 10, -4 }, { -7576, 10, -4 }, { -29794, 10, -4 }, { -28843, 10, -4 }, { -21901, 10, -4 }, { -25147, 10, -4 }, { 17639, 10, -4 }, { -22267, 10, -4 }, { 20512, 10, -4 }, { -20701, 10, -4 }, { 10406, 10, -4 }, { 9586, 10, -4 }, { -19721, 10, -4 }, { -4194, 10, -4 }, { -8669, 10, -4 } }, z { { -13061, 10, -4 }, { 13794, 10, -4 }, { -4608, 10, -4 }, { -2613, 10, -4 }, { 383, 10, -4 }, { 6232, 10, -4 }, { 2128, 10, -4 }, { -548, 10, -3 }, { 2582, 10, -4 }, { -178, 10, -4 }, { -7484, 10, -4 }, { 16858, 10, -4 }, { 2266, 10, -4 }, { -257, 10, -4 }, { -3033, 10, -4 }, { -22179, 10, -4 }, { -856, 10, -3 }, { -4305, 10, -4 }, { 4418, 10, -4 }, { 288, 10, -3 }, { 382, 10, -3 }, { 10382, 10, -4 }, { 2483, 10, -4 }, { 4591, 10, -4 }, { 2692, 10, -4 }, { 192, 10, -3 }, { 4028, 10, -4 }, { -8092, 10, -4 }, { 11877, 10, -4 }, { 6955, 10, -4 }, { -20441, 10, -4 }, { -5018, 10, -4 }, { -6362, 10, -4 }, { 24345, 10, -4 }, { 17861, 10, -4 }, { 19467, 10, -4 }, { -7325, 10, -4 }, { 10036, 10, -4 }, { 3966, 10, -4 }, { -25399, 10, -4 }, { -28423, 10, -4 }, { -24175, 10, -4 }, { -1714, 10, -3 }, { -11949, 10, -4 }, { 6396, 10, -4 }, { -396, 10, -4 }, { 19286, 10, -4 }, { 1745, 10, -4 }, { 5699, 10, -4 }, { 102, 10, -3 }, { 4612, 10, -4 }, { 20807, 10, -4 }, { 21177, 10, -4 }, { 11736, 10, -4 }, { -18713, 10, -4 }, { -24395, 10, -4 }, { -28233, 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 "0440076700000001" }, { 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 { 1025396, 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 { 71158, 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 { "10165383 225 18199752449654884753", "10411042 1 18051127296789195023", "10670039 82 18335135380416406284", "11101153 10 18188214307223211916", "12107183 9 17832132836909246442", "12166972 35 17313666069772056877", "12390115 104 18269844120542785681", "12616971 3 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247 16590254305055054930", "249057 25 17530686507359424724", "2747138 104 18335990873350803147", "283562 15 18409162187301188707", "3383291 50 18335421330528299451", "34797466 226 17846502569479282394", "350125 39 18411416194168816873", "4073 2 18335142016816443530", "445580 37 18410300211863596164", "46194498 28 18273217534508308020", "469060 322 17313104116588879013", "497634 4 18272373035820218973", "5104073 3 18336541599917035914", "5283173 99 18342739586002421712", "59755656 520 17773329945363873097", "6327066 14 18118677717507335829", "7237137 82 18411135818624723044" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59634, 10, -2 }, { 1746, 10, -2 }, { 373, 10, -2 }, { 134, 10, -2 }, { 2895, 10, -2 }, { 215, 10, -2 }, { -43, 10, -2 }, { -146, 10, -2 }, { -73, 10, -2 }, { -774, 10, -2 }, { -47, 10, -2 }, { 19, 10, -2 }, { 43, 10, -2 }, { 81, 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 { 1296821, 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 { 3259, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 117, 17, 69, 41, 107, 119, 115, 118, 98, 31, 110, 33, 37, 120, 39, 103, 34, 23, 22, 97, 109, 44, 94, 113, 21, 50, 30, 96, 112, 121, 26, 77, 63, 18, 28, 108, 57, 114, 48, 89, 7, 95, 105, 25, 81, 52, 104, 100, 29, 35, 49, 8, 101, 36, 61, 116, 20, 65, 75, 2, 24, 111, 42, 59, 83, 102, 45, 60, 71, 87, 82, 86, 91, 70, 14, 78, 19, 90, 16, 55, 9, 67, 4, 106, 72, 85, 76, 74, 56, 53, 92, 27, 54, 64, 73, 99, 51, 38, 43, 80, 88, 10, 13, 93, 6, 46, 47, 3, 62, 79, 84, 68, 32, 58, 15, 11, 5, 66, 40, 12 } } } } }, 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 { "35", "1 -0.57", "10 0.11", "14 0.12", "15 -0.24", "17 0.26", "18 0.87", "19 0.36", "2 -0.68", "20 0.28", "21 0.09", "22 0.39", "23 -0.15", "24 -0.15", "25 -0.02", "26 -0.15", "27 -0.15", "28 0.01", "29 -0.3", "3 0.31", "30 0.08", "31 0.18", "4 -0.71", "47 0.06", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "6 -0.66", "7 0.33", "8 -0.57", "9 0.18" } }, { 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 { 6, 10, 0 } }, { 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 { "14", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "3 7 8 28 cation", "3 9 12 13 hydrophobe", "5 3 4 10 14 15 rings", "5 7 8 28 29 30 rings", "6 21 23 24 25 26 27 rings", "7 5 6 14 15 18 19 22 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 } } }