PC-Compounds ::= { { id { id cid 67230383 }, 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 }, element { cl, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 21, 19, 11, 7, 7, 11, 14, 25, 13, 9, 10, 11, 12, 16, 13, 22, 15, 23, 15, 17, 18, 24, 26, 27, 28, 19, 29, 20, 30, 21, 21, 31 }, order { single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 65182, 10, -4 }, { 49514, 10, -4 }, { 2984, 10, -4 }, { -55899, 10, -4 }, { -37372, 10, -4 }, { 6402, 10, -4 }, { -43575, 10, -4 }, { -157, 10, -2 }, { -22384, 10, -4 }, { -22723, 10, -4 }, { -139, 10, -3 }, { -36091, 10, -4 }, { -36431, 10, -4 }, { 2045, 10, -3 }, { -43114, 10, -4 }, { -15099, 10, -4 }, { 28287, 10, -4 }, { 26446, 10, -4 }, { 42119, 10, -4 }, { 40279, 10, -4 }, { 48115, 10, -4 }, { -17348, 10, -4 }, { -41448, 10, -4 }, { -53785, 10, -4 }, { 15, 10, -2 }, { -1245, 10, -3 }, { -6029, 10, -4 }, { -21237, 10, -4 }, { 2439, 10, -3 }, { 20454, 10, -4 }, { 44811, 10, -4 } }, y { { 9219, 10, -4 }, { -10691, 10, -4 }, { -15935, 10, -4 }, { 17605, 10, -4 }, { 27153, 10, -4 }, { 1699, 10, -4 }, { 17242, 10, -4 }, { -7157, 10, -4 }, { -18304, 10, -4 }, { 4618, 10, -4 }, { -7542, 10, -4 }, { -17673, 10, -4 }, { 525, 10, -3 }, { 3483, 10, -4 }, { -5896, 10, -4 }, { -31038, 10, -4 }, { -46, 10, -2 }, { 13325, 10, -4 }, { -284, 10, -3 }, { 15082, 10, -4 }, { 7001, 10, -4 }, { 13186, 10, -4 }, { -26274, 10, -4 }, { -5768, 10, -4 }, { 7964, 10, -4 }, { -36082, 10, -4 }, { -29177, 10, -4 }, { -37965, 10, -4 }, { -12417, 10, -4 }, { 19691, 10, -4 }, { 22791, 10, -4 } }, z { { 2082, 10, -4 }, { -13327, 10, -4 }, { -11473, 10, -4 }, { -1058, 10, -4 }, { -7948, 10, -4 }, { 3626, 10, -4 }, { -3392, 10, -4 }, { -746, 10, -4 }, { 432, 10, -3 }, { -3305, 10, -4 }, { -3453, 10, -4 }, { 6827, 10, -4 }, { -797, 10, -4 }, { 3249, 10, -4 }, { 4271, 10, -4 }, { 7139, 10, -4 }, { -4987, 10, -4 }, { 11107, 10, -4 }, { -5364, 10, -4 }, { 10733, 10, -4 }, { 2496, 10, -4 }, { -7316, 10, -4 }, { 10758, 10, -4 }, { 6344, 10, -4 }, { 998, 10, -3 }, { -2208, 10, -4 }, { 12987, 10, -4 }, { 13007, 10, -4 }, { -11348, 10, -4 }, { 17566, 10, -4 }, { 16913, 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 "0401DAAF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659586, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35603, 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 { "10319926 262 18337095852867468938", "10411042 1 17831021595984929603", "11315181 36 17676767686011819698", "11595378 159 17023177176483388557", "11796584 16 18408605856135359834", "12107183 9 17899118435110149658", "12236239 1 16660642990011128374", "12390115 104 18339371777517801505", "12403259 415 18343026600901303675", "12500047 106 18409728477958554658", "12507560 40 18341613762919654534", "12596602 18 16298396785444390833", "12616971 3 15791730823943451118", "13402501 40 18343580728839528769", "13544592 145 18341057337280220310", "13583140 156 18058732532343882926", "13675066 3 18271809081197456074", "14251764 75 17693942887153192073", "14573314 32 18411984663176085182", "15042514 8 18045790241641451019", "16079462 125 18059847398912213720", "17349148 13 14261637243952938590", "17844677 252 18261961859364870952", "19489759 90 18335980951944661203", "200 152 15985388880142104042", "20645477 56 18409166619216619649", "20645477 70 17418103104944056398", "20681677 155 18186521020850907658", "21033648 29 18130495427174305592", "21065198 57 18338515347885019242", "21065201 7 18335700576474433794", "21279426 13 18341055090896377446", "21421861 104 17677879155488087562", "22289505 5 18060138739544983824", "23402539 116 18337948021792914263", "23557571 272 18410858806282465608", "23559900 14 18342459231906550154", "3004659 81 18336552625836796190", "3298306 158 18343025449935289806", "3545911 37 18272373109129568608", "4073 2 18114465669297780210", "4214541 1 18409729590397035592", "495365 180 17774990276862830514", "5104073 3 18261676982499833963", "5385378 56 18191873327728122683", "542803 24 17240202153518404660", "59755656 520 18334848416445436071", "6327066 14 18042393648322618165", "633830 44 18409441514271920886", "90127 26 18335708281661346728", "9981440 41 18187086118678542843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3992, 10, -1 }, { 1325, 10, -2 }, { 243, 10, -2 }, { 97, 10, -2 }, { 945, 10, -2 }, { 23, 10, -2 }, { 1, 10, -2 }, { -571, 10, -2 }, { -2, 10, -2 }, { -342, 10, -2 }, { -8, 10, -2 }, { 57, 10, -2 }, { 9, 10, -2 }, { 192, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 853987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2227, 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 { 2, 12, 5, 14, 16, 3, 8, 10, 13, 4, 6, 1, 11, 15, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.15", "11 0.54", "12 -0.15", "13 0.13", "14 0.12", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "21 0.18", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.52", "5 -0.52", "6 -0.55", "7 0.91", "8 0.09", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "6 14 17 18 19 20 21 rings", "6 8 9 10 12 13 15 rings" } } }, count { heavy-atom 21, 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 2 } } }