PC-Compounds ::= { { id { id cid 65277019 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 4, 13, 6, 13, 32, 7, 13, 7, 7, 9, 10, 11, 8, 12, 20, 14, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 15, 16, 33, 34, 35, 17, 36, 18, 37, 19, 38, 19, 39, 40 }, order { single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 12, below 20, parity any, 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 }, conformers { { x { { -16271, 10, -4 }, { 6928, 10, -4 }, { -11742, 10, -4 }, { -29163, 10, -4 }, { -34159, 10, -4 }, { 16426, 10, -4 }, { -24739, 10, -4 }, { 27623, 10, -4 }, { -3577, 10, -3 }, { -28256, 10, -4 }, { -48333, 10, -4 }, { 21853, 10, -4 }, { -5879, 10, -4 }, { 22262, 10, -4 }, { 23524, 10, -4 }, { 25174, 10, -4 }, { 28517, 10, -4 }, { 30167, 10, -4 }, { 31839, 10, -4 }, { 11071, 10, -4 }, { 33494, 10, -4 }, { 34564, 10, -4 }, { -39965, 10, -4 }, { -26124, 10, -4 }, { -42406, 10, -4 }, { -18403, 10, -4 }, { -26999, 10, -4 }, { -34731, 10, -4 }, { -47991, 10, -4 }, { -53275, 10, -4 }, { -54698, 10, -4 }, { 10484, 10, -4 }, { 16163, 10, -4 }, { 30583, 10, -4 }, { 16195, 10, -4 }, { 21243, 10, -4 }, { 2393, 10, -3 }, { 29866, 10, -4 }, { 32758, 10, -4 }, { 35738, 10, -4 } }, y { { -17814, 10, -4 }, { -1628, 10, -3 }, { -316, 10, -3 }, { -8441, 10, -4 }, { 812, 10, -3 }, { -11824, 10, -4 }, { -1603, 10, -4 }, { -22211, 10, -4 }, { 3736, 10, -4 }, { 22381, 10, -4 }, { 8863, 10, -4 }, { 1808, 10, -4 }, { -11938, 10, -4 }, { -35967, 10, -4 }, { 516, 10, -3 }, { 11003, 10, -4 }, { 1771, 10, -3 }, { 23551, 10, -4 }, { 26905, 10, -4 }, { -10956, 10, -4 }, { -2315, 10, -3 }, { -1883, 10, -3 }, { -6372, 10, -4 }, { 3621, 10, -4 }, { 10513, 10, -4 }, { 22768, 10, -4 }, { 25815, 10, -4 }, { 29549, 10, -4 }, { 12176, 10, -4 }, { -921, 10, -4 }, { 15897, 10, -4 }, { -22748, 10, -4 }, { -35435, 10, -4 }, { -42816, 10, -4 }, { -40311, 10, -4 }, { -183, 10, -3 }, { 8503, 10, -4 }, { 20307, 10, -4 }, { 3071, 10, -3 }, { 36672, 10, -4 } }, z { { 17993, 10, -4 }, { 4641, 10, -4 }, { -2178, 10, -4 }, { 1289, 10, -3 }, { -4954, 10, -4 }, { -5516, 10, -4 }, { 2337, 10, -4 }, { -7324, 10, -4 }, { -19671, 10, -4 }, { -4523, 10, -4 }, { 1163, 10, -4 }, { -1724, 10, -4 }, { 5665, 10, -4 }, { -11106, 10, -4 }, { 11712, 10, -4 }, { -11672, 10, -4 }, { 15201, 10, -4 }, { -8185, 10, -4 }, { 5252, 10, -4 }, { -15073, 10, -4 }, { 1903, 10, -4 }, { -15119, 10, -4 }, { -20336, 10, -4 }, { -24879, 10, -4 }, { -2516, 10, -3 }, { -9315, 10, -4 }, { 5813, 10, -4 }, { -9699, 10, -4 }, { 11609, 10, -4 }, { 959, 10, -4 }, { -4329, 10, -4 }, { 11638, 10, -4 }, { -20181, 10, -4 }, { -1303, 10, -3 }, { -3104, 10, -4 }, { 19708, 10, -4 }, { -22174, 10, -4 }, { 2566, 10, -3 }, { -15931, 10, -4 }, { 7966, 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 "03E40C5B00000001" }, { 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 { 386816, 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 { 3576, 10, -2 } }, { 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 17765190475710815384", "10498660 4 18265054811064261085", "10608611 8 18334303079836124539", "11221954 11 18333730238573169921", "11615756 256 18335430053685660393", "11759241 127 18264764544626852607", "12633257 1 17531507872024887112", "12730499 353 18342187703773735139", "12788726 201 17184475313551826298", "13134695 92 18199466554839899398", "13294875 104 17677605367843765210", "13681431 1 18057058904085184062", "13764800 53 18187370986135955033", "13899415 180 17836629847735310510", "14250199 8 18341331081025400853", "14957384 54 17096063879492608293", "15295992 7 18190193295214067481", "1813 80 17271463304805691110", "18186145 218 18115585933795794031", "18219364 16 18056488484655906776", "18981168 100 18261126174350061121", "19049666 15 18335712606424446731", "20600515 1 17827075109254830514", "21304303 282 17125883850920059638", "21486144 27 18334577919462876903", "21524375 3 18123191470505413434", "21639500 275 18201723950542283930", "21947302 44 18335416846365325987", "22749437 52 18260819402201171525", "23114952 82 18339088102895187030", "23526113 38 18191034395608013858", "23557571 272 17896055389083931355", "23559900 14 18261118439261848975", "238 59 18273216412872873830", "2748010 2 18187377531544950419", "3082319 5 14620250692166905632", "469060 322 17765708410123277887", "474 4 18334851710685267493", "495365 180 18343577451916047354", "5281201 14 18268431244058944077", "6049 1 18115611286666287939", "621550 34 18194419989615627739", "633830 44 18263075531879435181", "7364860 26 18342457002591865134", "7399639 24 18194130835073809451", "7471813 234 17702379555334904746", "7615 1 17060063592651015875", "7808743 9 17760935443195722580", "81228 2 17532676696172567915", "9709674 26 18408325471362462663", "9981440 41 18197763591400336736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37992, 10, -2 }, { 779, 10, -2 }, { 338, 10, -2 }, { 159, 10, -2 }, { 612, 10, -2 }, { 119, 10, -2 }, { 13, 10, -2 }, { -398, 10, -2 }, { -105, 10, -2 }, { -364, 10, -2 }, { -52, 10, -2 }, { 24, 10, -2 }, { 23, 10, -2 }, { 185, 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 { 7729, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2246, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 115, 48, 117, 77, 82, 100, 49, 34, 125, 126, 63, 99, 17, 76, 66, 112, 95, 88, 22, 62, 124, 118, 24, 21, 108, 74, 93, 52, 113, 103, 16, 80, 106, 109, 116, 40, 36, 51, 79, 97, 15, 129, 65, 119, 30, 98, 10, 23, 70, 81, 111, 8, 47, 54, 114, 122, 96, 35, 19, 71, 78, 50, 55, 58, 38, 105, 5, 91, 57, 130, 107, 89, 33, 32, 9, 94, 41, 42, 4, 37, 87, 123, 3, 83, 128, 127, 64, 75, 120, 13, 53, 20, 72, 27, 73, 68, 85, 92, 43, 102, 18, 46, 26, 45, 14, 28, 121, 31, 104, 25, 29, 67, 7, 2, 86, 44, 69, 110, 90, 12, 11, 56, 101, 6, 60, 39, 59, 61, 84 } } } } }, 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 { "20", "1 0.18", "12 -0.14", "13 0.46", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.85", "3 -0.57", "32 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.51", "40 0.15", "5 0.18", "6 0.51", "7 0.34" } }, { 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 { 5, 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 { "7", "1 14 hydrophobe", "1 2 donor", "3 2 3 13 cation", "3 3 4 7 cation", "4 5 9 10 11 hydrophobe", "5 1 3 4 7 13 rings", "6 12 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }