PC-Compounds ::= { { id { id cid 21140929 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 16, 16, 17, 18 }, aid2 { 14, 15, 19, 8, 27, 8, 14, 19, 25, 15, 19, 26, 16, 11, 12, 13, 11, 14, 15, 20, 17, 21, 18, 22, 17, 18, 23, 24 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -5086, 10, -4 }, { -33203, 10, -4 }, { -50967, 10, -4 }, { 53375, 10, -4 }, { 52894, 10, -4 }, { -28047, 10, -4 }, { -41909, 10, -4 }, { 46674, 10, -4 }, { 6772, 10, -4 }, { -1803, 10, -3 }, { -7203, 10, -4 }, { 13446, 10, -4 }, { 1335, 10, -3 }, { -16136, 10, -4 }, { -31488, 10, -4 }, { 33274, 10, -4 }, { 26696, 10, -4 }, { 26601, 10, -4 }, { -41013, 10, -4 }, { -8183, 10, -4 }, { 8449, 10, -4 }, { 8277, 10, -4 }, { 31696, 10, -4 }, { 31416, 10, -4 }, { -27218, 10, -4 }, { -51302, 10, -4 }, { 61916, 10, -4 } }, y { { -14326, 10, -4 }, { 24217, 10, -4 }, { -18271, 10, -4 }, { -7724, 10, -4 }, { -6344, 10, -4 }, { -16106, 10, -4 }, { 2895, 10, -4 }, { -4051, 10, -4 }, { 906, 10, -3 }, { 5758, 10, -4 }, { 13656, 10, -4 }, { 7109, 10, -4 }, { 6654, 10, -4 }, { -8983, 10, -4 }, { 12062, 10, -4 }, { 35, 10, -3 }, { 2753, 10, -4 }, { 2299, 10, -4 }, { -11008, 10, -4 }, { 2449, 10, -3 }, { 8948, 10, -4 }, { 8134, 10, -4 }, { 1323, 10, -4 }, { 523, 10, -4 }, { -26236, 10, -4 }, { 6776, 10, -4 }, { -10782, 10, -4 } }, z { { 64, 10, -4 }, { -17, 10, -4 }, { -41, 10, -4 }, { 11665, 10, -4 }, { -12279, 10, -4 }, { -9, 10, -4 }, { -48, 10, -4 }, { 147, 10, -4 }, { 57, 10, -4 }, { 1, 10, -3 }, { 24, 10, -4 }, { 1215, 10, -3 }, { -12005, 10, -4 }, { 21, 10, -4 }, { -23, 10, -4 }, { 116, 10, -4 }, { 1218, 10, -3 }, { -11976, 10, -4 }, { -36, 10, -4 }, { 28, 10, -4 }, { 2163, 10, -3 }, { -21509, 10, -4 }, { 21721, 10, -4 }, { -21551, 10, -4 }, { 0, 10, 0 }, { -68, 10, -4 }, { 8179, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "014295C100000001" }, { 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 { 634024, 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 { 55926, 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 { "10465860 250 18202279191330063464", "11046707 91 18334855021941385897", "11471102 20 15285359522679124916", "11796584 16 18197499532896117734", "12236239 1 17748545935171230396", "12507560 40 18130216151263197704", "13288520 33 18411702079797164100", "13675066 3 17846493729909248476", "13760787 5 16298390132819227760", "13862211 1 18339641274126570719", "14252887 29 16487263149327413204", "14386348 63 17775570831638934054", "15042514 8 18267588095104214879", "15375358 24 17632291242604649924", "16752209 62 18334285492477784483", "17804303 29 18413388761031415393", "17834072 33 18113058255184345620", "1813 80 17168424857831606742", "18186145 218 15502378954220882724", "19422 9 17967818262049081236", "200 152 16660361480606185637", "20279233 1 17704075087868882276", "20645477 70 14418402265988215392", "21065201 7 18412257311831595720", "21267235 1 18335991942924363619", "22646028 28 18186518821442490914", "23175994 123 17275387598869331608", "23402539 116 18409725140800562525", "23402655 69 14273445990092324207", "23532345 12 18259706700575517548", "23557571 272 18273222984046151461", "23559900 14 18342172297552217840", "23598291 2 17822019717460776540", "26918003 58 16487259884920289291", "296302 2 13110965327103900149", "312423 11 18188224207222646389", "4214541 1 18410573963692861160", "465052 167 18118133682879737347", "474 4 16952263259591486444", "5104073 3 18412828014053553721", "559249 180 18187920629985333043", "573450 72 18333727987999672968", "59755656 215 18411698760478937239", "602551 16 18412543219430872434", "69090 78 17489864981766989551", "77492 1 17676206866256974441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34672, 10, -2 }, { 1038, 10, -2 }, { 167, 10, -2 }, { 104, 10, -2 }, { 377, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -395, 10, -2 }, { -2, 10, -2 }, { -225, 10, -2 }, { 1, 10, -2 }, { 134, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 746899, 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 { 1871, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 { "27", "1 -0.57", "10 0.03", "11 -0.18", "12 -0.15", "13 -0.15", "14 0.62", "15 0.62", "16 -0.03", "17 -0.15", "18 -0.15", "19 0.69", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.37", "27 0.4", "3 -0.57", "4 -0.54", "5 -0.63", "6 -0.49", "7 -0.49", "8 0.81", "9 0.03" } }, { 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 { 24, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 5 anion", "1 6 donor", "1 7 donor", "6 6 7 10 14 15 19 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 19, 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 5 } } }