PC-Compounds ::= { { id { id cid 69660971 }, 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 { f, f, f, o, o, o, o, 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, 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, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 35, 35, 36, 36, 38, 38, 38, 39, 39, 39 }, aid2 { 34, 34, 34, 20, 55, 20, 32, 38, 37, 39, 9, 12, 13, 10, 15, 11, 14, 12, 16, 20, 18, 40, 41, 17, 42, 19, 43, 22, 23, 19, 21, 24, 25, 44, 29, 30, 27, 45, 28, 46, 26, 47, 31, 48, 33, 34, 32, 49, 32, 50, 35, 51, 36, 52, 33, 53, 54, 37, 56, 37, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -2978, 10, -3 }, { -50145, 10, -4 }, { -35091, 10, -4 }, { -29817, 10, 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{ 67096, 10, -4 }, { 21051, 10, -4 }, { 1023, 10, -3 }, { 27281, 10, -4 }, { 83276, 10, -4 }, { 8631, 10, -3 }, { 94674, 10, -4 } }, y { { -27059, 10, -4 }, { -34671, 10, -4 }, { -44252, 10, -4 }, { 2658, 10, -3 }, { 25162, 10, -4 }, { 64417, 10, -4 }, { -28999, 10, -4 }, { -411, 10, -4 }, { -655, 10, -3 }, { 2957, 10, -4 }, { 15, 10, -1 }, { 12615, 10, -4 }, { -6821, 10, -4 }, { -778, 10, -4 }, { -19659, 10, -4 }, { 27708, 10, -4 }, { -13857, 10, -4 }, { -10817, 10, -4 }, { -23136, 10, -4 }, { 21684, 10, -4 }, { -1777, 10, -3 }, { 39063, 10, -4 }, { 2869, 10, -3 }, { -19289, 10, -4 }, { -6037, 10, -4 }, { -22984, 10, -4 }, { 51397, 10, -4 }, { 41022, 10, -4 }, { -30986, 10, -4 }, { -8325, 10, -4 }, { -9731, 10, -4 }, { 52377, 10, -4 }, { -18202, 10, -4 }, { -32047, 10, -4 }, { -34758, 10, -4 }, { -12096, 10, -4 }, { -25312, 10, -4 }, { 64712, 10, -4 }, { -18837, 10, -4 }, { 43, 10, -4 }, { -15673, 10, -4 }, { 6581, 10, -4 }, { -26988, 10, -4 }, { -3326, 10, -3 }, { 38517, 10, -4 }, { 19955, 10, -4 }, { -23169, 10, -4 }, { 573, 10, -4 }, { 60204, 10, -4 }, { 41076, 10, -4 }, { -38618, 10, -4 }, { 2, 10, -1 }, { -6006, 10, -4 }, { -20956, 10, -4 }, { 32752, 10, -4 }, { -45052, 10, -4 }, { -4278, 10, -4 }, { 7506, 10, -3 }, { 61952, 10, -4 }, { 58617, 10, -4 }, { -10928, 10, -4 }, { -14892, 10, -4 }, { -23518, 10, -4 } }, z { { -28074, 10, -4 }, { -28393, 10, -4 }, { -15968, 10, -4 }, { 49, 10, -4 }, { 22648, 10, -4 }, { -13994, 10, -4 }, { -5243, 10, -4 }, { 15572, 10, -4 }, { 13482, 10, -4 }, { 7764, 10, -4 }, { 65, 10, -2 }, { 11385, 10, -4 }, { 2137, 10, -3 }, { 4581, 10, -4 }, { 16187, 10, -4 }, { 1215, 10, -4 }, { 7231, 10, -4 }, { 11144, 10, -4 }, { 12945, 10, -4 }, { 12222, 10, -4 }, { 3988, 10, -4 }, { 9311, 10, -4 }, { -11994, 10, -4 }, { 628, 10, -4 }, { 12208, 10, -4 }, { -8824, 10, -4 }, { 4199, 10, -4 }, { -17107, 10, -4 }, { 521, 10, -4 }, { 4348, 10, -4 }, { 2756, 10, -4 }, { -9011, 10, -4 }, { -7762, 10, -4 }, { -20065, 10, -4 }, { -2583, 10, -4 }, { 1243, 10, -4 }, { -2222, 10, -4 }, { -2758, 10, -3 }, { -4677, 10, -4 }, { 28829, 10, -4 }, { 27007, 10, -4 }, { -127, 10, -4 }, { 20664, 10, -4 }, { 15402, 10, -4 }, { 19666, 10, -4 }, { -18468, 10, -4 }, { -275, 10, -4 }, { 20344, 10, -4 }, { 10558, 10, -4 }, { -27448, 10, -4 }, { -208, 10, -4 }, { 7306, 10, -4 }, { 3584, 10, -4 }, { -15018, 10, -4 }, { 895, 10, -4 }, { -5343, 10, -4 }, { 179, 10, -3 }, { -29871, 10, -4 }, { -3445, 10, -3 }, { -29063, 10, -4 }, { -12017, 10, -4 }, { 5475, 10, -4 }, { -7389, 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 "0426F12B00000001" }, { 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 { 1290277, 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 { 55973, 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 { "10622 236 17701803609191047071", "10940486 97 18272373053532312113", "11062273 29 17969772158641456405", "11093857 51 17834394897632234976", "11331351 85 18343588412604314273", "11477941 20 18336549314068507110", "11763715 3 18335992969758859302", "12522641 68 17400354552051571308", "13690498 29 18268432326707915162", "13757389 114 18050290267259853961", "13761468 95 17902507086986751999", "14068700 675 18201999941098874667", "14114211 68 17472971179091307951", "14556957 393 17968679120151836094", "15198563 99 18262802835399341572", "15361156 5 18047216072004561146", "15439362 3 18046066218664078233", "16087824 20 18047195142856119385", "16989713 51 18270401565129147910", "19319366 153 17191495123958381599", "21716022 299 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}, { -2297, 10, -2 }, { -375, 10, -2 }, { 276, 10, -2 }, { -681, 10, -2 }, { -281, 10, -2 }, { 1, 10, -2 }, { -42, 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 { 1680002, 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 { 4051, 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, 2, 19, 11, 6, 13, 5, 3, 22, 17, 9, 15, 20, 21, 18, 7, 10, 14, 16, 4, 8, 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 { "52", "1 -0.34", "11 -0.05", "12 -0.24", "13 0.4", "14 -0.15", "15 -0.15", "16 0.05", "18 -0.14", "19 -0.15", "2 -0.34", "20 0.81", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 1.16", "35 -0.15", "36 -0.15", "37 0.08", "38 0.28", "39 0.28", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "56 0.15", "57 0.15", "6 -0.36", "7 -0.36", "8 0.05", "9 -0.15" } }, { 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 { 8, 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 { "11", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "3 4 5 20 anion", "5 8 9 10 11 12 rings", "6 16 22 23 27 28 32 rings", "6 18 24 25 26 31 33 rings", "6 21 29 30 35 36 37 rings", "6 9 10 14 15 17 19 rings" } } }, count { heavy-atom 39, 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 } } }