PC-Compounds ::= { { id { id cid 40145099 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 13, 8, 13, 31, 12, 16, 35, 23, 28, 7, 8, 9, 10, 12, 11, 14, 29, 13, 30, 15, 32, 15, 33, 34, 17, 18, 19, 36, 20, 37, 21, 22, 21, 38, 39, 24, 24, 25, 26, 40, 27, 41, 28, 42, 43 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, triple, single, double, single, single, double, 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 }, conformers { { x { { -27709, 10, -4 }, { -51177, 10, -4 }, { -54654, 10, -4 }, { -11841, 10, -4 }, { 59332, 10, -4 }, { -41782, 10, -4 }, { -34993, 10, -4 }, { -51581, 10, -4 }, { -39001, 10, -4 }, { -38142, 10, -4 }, { -58421, 10, -4 }, { -24556, 10, -4 }, { -48514, 10, -4 }, { -45828, 10, -4 }, { -55517, 10, -4 }, { 496, 10, -4 }, { 12449, 10, -4 }, { 692, 10, -4 }, { 24597, 10, -4 }, { 1284, 10, -3 }, { 24793, 10, -4 }, { 36844, 10, -4 }, { 59398, 10, -4 }, { 47141, 10, -4 }, { 70301, 10, -4 }, { 81877, 10, -4 }, { 82195, 10, -4 }, { 70762, 10, -4 }, { -31499, 10, -4 }, { -3331, 10, -3 }, { -61793, 10, -4 }, { -65996, 10, -4 }, { -43554, 10, -4 }, { -60792, 10, -4 }, { -11079, 10, -4 }, { 12274, 10, -4 }, { -8139, 10, -4 }, { 13005, 10, -4 }, { 34181, 10, -4 }, { 69965, 10, -4 }, { 90637, 10, -4 }, { 9111, 10, -3 }, { 70494, 10, -4 } }, y { { 25397, 10, -4 }, { -9736, 10, -4 }, { -15195, 10, -4 }, { 8076, 10, -4 }, { -17501, 10, -4 }, { -4091, 10, -4 }, { 3562, 10, -4 }, { -13406, 10, -4 }, { -2582, 10, -4 }, { 1642, 10, -4 }, { -21013, 10, -4 }, { 13634, 10, -4 }, { -8208, 10, -4 }, { -10178, 10, -4 }, { -19372, 10, -4 }, { 14757, 10, -4 }, { 7572, 10, -4 }, { 28527, 10, -4 }, { 14157, 10, -4 }, { 35112, 10, -4 }, { 27927, 10, -4 }, { 6802, 10, -4 }, { -6746, 10, -4 }, { 619, 10, -4 }, { -2868, 10, -4 }, { -10523, 10, -4 }, { -21664, 10, -4 }, { -24699, 10, -4 }, { 4512, 10, -4 }, { 7148, 10, -4 }, { -2201, 10, -3 }, { -28207, 10, -4 }, { -8889, 10, -4 }, { -25247, 10, -4 }, { -1961, 10, -4 }, { -3172, 10, -4 }, { 34748, 10, -4 }, { 45834, 10, -4 }, { 33204, 10, -4 }, { 5842, 10, -4 }, { -7814, 10, -4 }, { -27776, 10, -4 }, { -33284, 10, -4 } }, z { { 931, 10, -4 }, { 33819, 10, -4 }, { 11753, 10, -4 }, { 2598, 10, -4 }, { 8171, 10, -4 }, { -5636, 10, -4 }, { 4935, 10, -4 }, { -185, 10, -3 }, { -19284, 10, -4 }, { 17833, 10, -4 }, { -11386, 10, -4 }, { 2596, 10, -4 }, { 21916, 10, -4 }, { -28839, 10, -4 }, { -249, 10, -2 }, { 665, 10, -4 }, { 976, 10, -4 }, { -1554, 10, -4 }, { -932, 10, -4 }, { -3466, 10, -4 }, { -3153, 10, -4 }, { -613, 10, -4 }, { -2, 10, -3 }, { -343, 10, -4 }, { -7642, 10, -4 }, { -6806, 10, -4 }, { 1509, 10, -4 }, { 8723, 10, -4 }, { -22694, 10, -4 }, { 25851, 10, -4 }, { 14173, 10, -4 }, { -839, 10, -3 }, { -39384, 10, -4 }, { -32355, 10, -4 }, { 4137, 10, -4 }, { 2708, 10, -4 }, { -1931, 10, -4 }, { -5196, 10, -4 }, { -4659, 10, -4 }, { -14106, 10, -4 }, { -12623, 10, -4 }, { 2318, 10, -4 }, { 15353, 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 "026490CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79667, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45698, 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 { "10 15 12967128324270822290", "10319926 262 15626235631664435284", "10930396 42 14045739349164676319", "11273773 42 11530477835811384415", "11410812 94 15213293090210568654", "11475781 23 11819281015104283730", "11497681 19 18337394821910737614", "11963148 33 18269267977305101310", "12342043 65 17314811795738769409", "12760667 363 18408887317551454544", "1361 87 17676488392968205811", "13627175 4 18342465812034656462", "13782708 43 17749389299560730626", "14950920 106 16630519661149364961", "15183329 4 15285352908450484068", "15188451 53 17274815896136310941", "15320294 125 17560799983191659631", "15326921 28 16986612844836043489", "15519825 34 15984526914513035335", "16114785 44 16700343988912487969", "16992610 120 16660635221370183415", "17780758 139 16773800294683543241", "18643901 69 16660935469496015931", "19246450 95 18126869126795295137", "19841028 212 18127964403205599303", "20028762 73 18131628994020115710", "21033650 10 15068618275752975933", "23389318 12 18335419089609483268", "23522609 53 17913801498056291952", "23559900 14 17677052468140300281", "24983565 74 18053653961224522231", "25025965 108 18194382430496526082", "25269216 80 14490478621081225515", "312425 54 16486983855988581558", "314194 84 18411140259874160064", "32027 91 18336262452480133856", "328310 630 8358259250243974562", "3504750 166 18059857246897793625", "3610482 184 13695852745761366993", "3663271 9 17060055990901520632", "393628 194 8502366754661099166", "406291 66 18058719325193224775", "437795 70 14706926224987992230", "445580 204 11891330937850644742", "44880568 143 15936411143858196774", "484985 159 18202273702942036957", "50009960 94 14762348350163711533", "5104073 3 16845291699846127824", "5364581 5 14188998046834655963", "5470011 282 17458635523244432454", "5718773 13 18412820283755738606", "5874358 3 16772367725844132135", "5937810 71 8718243794676321026", "6201460 15 17553466377404538687", "6431902 208 18334296431511723474", "6691757 9 17631456662135869161", "6712543 237 16773802441977820374", "96874 4 18130213952044880598", "9953998 17 16559033774788102003", "999808 66 18041292014236809562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 2294, 10, -2 }, { 321, 10, -2 }, { 209, 10, -2 }, { 3735, 10, -2 }, { 194, 10, -2 }, { 51, 10, -2 }, { -2365, 10, -2 }, { -15, 10, -2 }, { 174, 10, -2 }, { -58, 10, -2 }, { -596, 10, -2 }, { -136, 10, -2 }, { -225, 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 { 1216288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2901, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 11, 9, 7, 3, 8, 4, 10, 5, 12, 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 { "43", "1 -0.57", "10 -0.14", "11 -0.15", "12 0.62", "13 0.62", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.07", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.07", "23 0.38", "24 -0.07", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 0.15", "3 -0.55", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 0.03", "7 -0.01", "8 0.12", "9 -0.15" } }, { 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 16 17 18 19 20 21 rings", "6 3 6 7 8 10 13 rings", "6 5 23 25 26 27 28 rings", "6 6 8 9 11 14 15 rings" } } }, count { heavy-atom 28, 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 4 } } }