PC-Compounds ::= { { id { id cid 51030643 }, 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 }, element { f, f, f, 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, 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, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 25, 26, 26, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 27, 27, 27, 13, 20, 37, 12, 21, 13, 21, 25, 32, 29, 34, 30, 34, 11, 12, 13, 14, 15, 16, 18, 19, 17, 35, 17, 36, 38, 23, 41, 24, 42, 25, 39, 40, 26, 23, 24, 27, 43, 44, 28, 29, 30, 31, 45, 46, 47, 33, 48, 33, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -5366, 10, -3 }, { -57468, 10, -4 }, { -61262, 10, -4 }, { 328, 10, -4 }, { 36818, 10, -4 }, { 23496, 10, -4 }, { -21767, 10, -4 }, { 71144, 10, -4 }, { 57824, 10, -4 }, { 12892, 10, -4 }, { 1293, 10, -4 }, { 25657, 10, -4 }, { 12527, 10, -4 }, { -12319, 10, -4 }, { 2356, 10, -4 }, { 26427, 10, -4 }, { 14939, 10, -4 }, { -18989, 10, -4 }, { -18712, 10, -4 }, { -722, 10, -4 }, { 35132, 10, -4 }, { -38442, 10, -4 }, { -32049, 10, -4 }, { -31773, 10, -4 }, { -14978, 10, -4 }, { 47122, 10, -4 }, { -52405, 10, -4 }, { -20367, 10, -4 }, { 59702, 10, -4 }, { 46791, 10, -4 }, { -33573, 10, -4 }, { -34577, 10, -4 }, { -40883, 10, -4 }, { 69497, 10, -4 }, { -6439, 10, -4 }, { 36157, 10, -4 }, { -5568, 10, -4 }, { 15862, 10, -4 }, { 2769, 10, -4 }, { 5551, 10, -4 }, { -14143, 10, -4 }, { -13655, 10, -4 }, { -3706, 10, -3 }, { -36667, 10, -4 }, { -14582, 10, -4 }, { 61316, 10, -4 }, { 37523, 10, -4 }, { -38166, 10, -4 }, { -39847, 10, -4 }, { -51193, 10, -4 }, { 78522, 10, -4 } }, y { { 8173, 10, -4 }, { -1353, 10, -4 }, { -12128, 10, -4 }, { 5215, 10, -4 }, { -14147, 10, -4 }, { 5914, 10, -4 }, { 25126, 10, -4 }, { 867, 10, -3 }, { 28734, 10, -4 }, { -15796, 10, -4 }, { -23734, 10, -4 }, { -21644, 10, -4 }, { -1891, 10, -4 }, { -18648, 10, -4 }, { -37597, 10, -4 }, { -3554, 10, -3 }, { -43503, 10, -4 }, { -15754, 10, -4 }, { -16655, 10, -4 }, { 19012, 10, -4 }, { -777, 10, -4 }, { -8879, 10, -4 }, { -10869, 10, -4 }, { -11771, 10, -4 }, { 23667, 10, -4 }, { 7185, 10, -4 }, { -3659, 10, -4 }, { 26192, 10, -4 }, { 1523, 10, -4 }, { 20972, 10, -4 }, { 30495, 10, -4 }, { 29324, 10, -4 }, { 32117, 10, -4 }, { 22026, 10, -4 }, { -43994, 10, -4 }, { -40409, 10, -4 }, { 2441, 10, -4 }, { -54318, 10, -4 }, { 20506, 10, -4 }, { 25292, 10, -4 }, { -17232, 10, -4 }, { -18852, 10, -4 }, { -8659, 10, -4 }, { -10237, 10, -4 }, { 24888, 10, -4 }, { -9206, 10, -4 }, { 26622, 10, -4 }, { 32564, 10, -4 }, { 3041, 10, -3 }, { 35451, 10, -4 }, { 28012, 10, -4 } }, z { { -7762, 10, -4 }, { 1141, 10, -3 }, { -7092, 10, -4 }, { -795, 10, -4 }, { 296, 10, -4 }, { -588, 10, -4 }, { 13312, 10, -4 }, { -277, 10, -4 }, { -1107, 10, -4 }, { 124, 10, -4 }, { 31, 10, -3 }, { 469, 10, -4 }, { -402, 10, -4 }, { -36, 10, -4 }, { 843, 10, -4 }, { 999, 10, -4 }, { 1188, 10, -4 }, { 11869, 10, -4 }, { -12272, 10, -4 }, { 2786, 10, -4 }, { -224, 10, -4 }, { -7, 10, -2 }, { 11538, 10, -4 }, { -12605, 10, -4 }, { 1713, 10, -4 }, { -433, 10, -4 }, { -1054, 10, -4 }, { -108, 10, -2 }, { -121, 10, -4 }, { -926, 10, -4 }, { -11449, 10, -4 }, { 12285, 10, -4 }, { 268, 10, -4 }, { -767, 10, -4 }, { 994, 10, -4 }, { 1278, 10, -4 }, { -8547, 10, -4 }, { 1603, 10, -4 }, { 1308, 10, -3 }, { -3666, 10, -4 }, { 21491, 10, -4 }, { -21646, 10, -4 }, { 20921, 10, -4 }, { -22185, 10, -4 }, { -19883, 10, -4 }, { 279, 10, -4 }, { -1201, 10, -4 }, { -21067, 10, -4 }, { 21706, 10, -4 }, { 2, 10, -4 }, { -902, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030AAA7300000001" }, { 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 { 1172105, 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 { 55999, 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 { "10050765 1 18266458706981820703", "1100329 8 18122908891463469188", "11135609 187 18337943490333781397", "11136131 41 18261383396148410746", "11513181 2 18201159841032505399", "11578080 2 17342903046344215619", "12355185 1 17915177046899456804", "12390115 104 18341344322821407740", "12788726 201 18342171176507303056", "13140716 1 17977390765337288746", "13631057 29 18342733040240446245", "13911987 19 18264191677182696367", "140371 6 18114476646606187443", "14040221 97 18187086139800237453", "14394314 77 18342184341411052361", "14400156 162 15864893362747968904", "14765038 42 18058748922234614113", "14790565 3 18410578413827495576", "14840074 17 18339928215609588385", "15320467 1 18410292553584135452", "15361156 5 18126577949740117934", "15575132 122 18410573993757450501", "15776043 110 17968359188628814034", "19611394 137 17753059572744425163", "21236236 1 18411419514041704680", "21623110 236 18268149747887452401", "21857420 4 13714949771596838692", "23559900 14 18050844416903978370", "283562 15 18339076094103655075", "3380486 145 18117298024051976467", "350125 39 18411419544343878648", "46194498 28 17988372459784779374", "469060 322 18262532458818602945", "5171179 24 17772737506017804401", "5265222 85 18338236097612353124", "6036956 94 18046354299200666428", "6371009 1 18337664317511730076", "9981440 41 18334581247698872682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 648, 10, 0 }, { 1403, 10, -2 }, { 503, 10, -2 }, { 1, 10, 0 }, { 1252, 10, -2 }, { 12, 10, -1 }, { -3, 10, -2 }, { -98, 10, -1 }, { 49, 10, -2 }, { 49, 10, -2 }, { -9, 10, -2 }, { -124, 10, -2 }, { -2, 10, -1 }, { -31, 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 { 1459362, 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 { 3411, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 16, 15, 10, 14, 18, 17, 8, 9, 11, 4, 3, 7, 5, 13, 6, 2 } } } } }, 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 { "45", "1 -0.34", "12 0.31", "13 0.41", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.51", "21 0.62", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.17", "27 1.16", "28 -0.15", "29 0.16", "3 -0.34", "30 0.16", "31 -0.15", "32 0.16", "33 -0.15", "34 0.47", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "4 -0.87", "41 0.15", "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 -0.62", "50 0.15", "51 0.15", "6 -0.62", "7 -0.62", "8 -0.62", "9 -0.62" } }, { 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 { "11", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "3 4 6 13 cation", "3 5 6 21 cation", "3 8 9 34 cation", "6 10 11 12 15 16 17 rings", "6 14 18 19 22 23 24 rings", "6 5 6 10 12 13 21 rings", "6 7 25 28 31 32 33 rings", "6 8 9 26 29 30 34 rings" } } }, count { heavy-atom 34, 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 3 } } }