PC-Compounds ::= { { id { id cid 1214500 }, 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 }, element { br, s, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20 }, aid2 { 14, 3, 4, 9, 10, 8, 8, 10, 20, 19, 11, 13, 16, 12, 21, 14, 17, 15, 22, 15, 23, 18, 24, 25, 26, 27, 19, 28, 20, 29 }, order { single, double, double, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 53089, 10, -4 }, { 4533, 10, -4 }, { 5105, 10, -4 }, { 4869, 10, -4 }, { -53484, 10, -4 }, { -4715, 10, -3 }, { -12542, 10, -4 }, { -4522, 10, -3 }, { 17719, 10, -4 }, { -10725, 10, -4 }, { 2327, 10, -3 }, { 33803, 10, -4 }, { 22702, 10, -4 }, { 38788, 10, -4 }, { 33238, 10, -4 }, { -19165, 10, -4 }, { 39427, 10, -4 }, { -30853, 10, -4 }, { -33397, 10, -4 }, { -24008, 10, -4 }, { 19364, 10, -4 }, { 18487, 10, -4 }, { 36976, 10, -4 }, { -171, 10, -2 }, { 50013, 10, -4 }, { 38277, 10, -4 }, { 34307, 10, -4 }, { -3776, 10, -3 }, { -25243, 10, -4 } }, y { { 20255, 10, -4 }, { -18267, 10, -4 }, { -29687, 10, -4 }, { -20402, 10, -4 }, { 9323, 10, -4 }, { 21707, 10, -4 }, { 32, 10, -3 }, { 12191, 10, -4 }, { -7758, 10, -4 }, { -9762, 10, -4 }, { 922, 10, -4 }, { 9317, 10, -4 }, { -8042, 10, -4 }, { 9033, 10, -4 }, { 353, 10, -4 }, { -13545, 10, -4 }, { 18445, 10, -4 }, { -6153, 10, -4 }, { 4473, 10, -4 }, { 7274, 10, -4 }, { 1208, 10, -4 }, { -14653, 10, -4 }, { 5, 10, -4 }, { -21824, 10, -4 }, { 16258, 10, -4 }, { 28912, 10, -4 }, { 17311, 10, -4 }, { -8927, 10, -4 }, { 15395, 10, -4 } }, z { { -12249, 10, -4 }, { 4922, 10, -4 }, { -4094, 10, -4 }, { 19333, 10, -4 }, { -1122, 10, -3 }, { 5763, 10, -4 }, { 10515, 10, -4 }, { -2205, 10, -4 }, { 396, 10, -4 }, { 1906, 10, -4 }, { 98, 10, -2 }, { 6178, 10, -4 }, { -12629, 10, -4 }, { -6846, 10, -4 }, { -16249, 10, -4 }, { -8148, 10, -4 }, { 16589, 10, -4 }, { -9587, 10, -4 }, { -987, 10, -4 }, { 881, 10, -3 }, { 1994, 10, -3 }, { -20149, 10, -4 }, { -26451, 10, -4 }, { -14816, 10, -4 }, { 18341, 10, -4 }, { 13585, 10, -4 }, { 26211, 10, -4 }, { -17506, 10, -4 }, { 15912, 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 "0012882400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435081, 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 { 45775, 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 { "10498660 4 18343862225480609745", "10618630 7 10015593795978496474", "11046707 91 10231770967511862150", "11640471 11 18114448063599118610", "12251169 10 13767924654492905714", "12363563 72 11095887055501270326", "12403259 415 18129668637611758888", "12553582 1 12319462129163007110", "12596602 18 16515687779341909472", "12633257 1 14057007169235838444", "12670546 177 17418088819650649709", "12788726 201 17609776757646324218", "12892183 10 14201386184272846076", "13103583 49 11170181047415570308", "13583140 156 14056991780130666174", "13675066 3 12107785207588533827", "1420 369 8790880796296091485", "14251740 57 11891628892116256097", "14251764 30 11242517879470140168", "14251764 38 17687469374884082692", "14252887 29 8214138547551345726", "14341114 328 15068635914872131980", "15188451 53 11891343088382105937", "15210252 30 18409738343794508416", "15342168 16 18113337513778460143", "15342816 4 10807940379462226448", "15885798 251 8934999282970043247", "17834072 32 18262243334347077356", "1798214 55 18335422365408941836", "18186145 218 17917439756209193618", "18222031 100 9151172060519737297", "193927 3 9871466556103199381", "19784866 240 11815900054654297517", "19784866 34 18260550008998430841", "200 152 14836140878776235758", "20361792 2 11887957644234000794", "20388580 30 11815891279930766322", "20671657 53 12247677175438691835", "21713013 43 16271644615014819631", "22393880 68 17489591212056397724", "23402655 69 17988932162673657236", "23557571 272 18198070376529989270", "23559900 14 17775003441001104374", "270888 7 18259988197101268708", "2838139 119 18201995556095832268", "3472631 163 18336266824804561109", "4028521 119 18202567301740959412", "4259306 186 13183028423026946884", "463206 1 12031788045887390509", "465052 167 11311765224782180829", "474 4 18259985967833204897", "57724786 102 17749109998154359876", "633830 44 18333169453373105614", "7097593 13 13046236003724282682", "76465 3 11023837149787196172", "7808743 9 18189059853350369356", "960060 61 14692565520475763761", "9981440 41 18126553747088247570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38794, 10, -2 }, { 1052, 10, -2 }, { 237, 10, -2 }, { 156, 10, -2 }, { 272, 10, -2 }, { 59, 10, -2 }, { 19, 10, -2 }, { -975, 10, -2 }, { -313, 10, -2 }, { 34, 10, -2 }, { 27, 10, -2 }, { -116, 10, -2 }, { -5, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 807546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2254, 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, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.11", "10 0.3", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.11", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 0.13", "2 1.32", "20 0.16", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.65", "4 -0.65", "5 -0.52", "6 -0.52", "7 -0.62", "8 0.91", "9 -0.01" } }, { 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 { 3, 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 { "9", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "6 7 10 16 18 19 20 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 20, 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 } } }