PC-Compounds ::= { { id { id cid 2893544 }, 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, 44, 45, 46, 47, 48 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 13, 12, 18, 21, 24, 29, 23, 9, 11, 12, 10, 11, 22, 23, 41, 10, 30, 31, 32, 33, 13, 14, 15, 34, 16, 17, 19, 35, 20, 36, 19, 20, 37, 38, 23, 39, 40, 24, 25, 26, 27, 42, 28, 43, 28, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 12, right 14, rtop 15, rbottom 34, parity any, type planar } }, 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, 44, 45, 46, 47, 48 }, conformers { { x { { 42358, 10, -4 }, { 70032, 10, -4 }, { -14162, 10, -4 }, { -59257, 10, -4 }, { -36811, 10, -4 }, { 67297, 10, -4 }, { 62067, 10, -4 }, { -43842, 10, -4 }, { 80115, 10, -4 }, { 76811, 10, -4 }, { 58069, 10, -4 }, { 63211, 10, -4 }, { 48455, 10, -4 }, { 41132, 10, -4 }, { 2658, 10, -3 }, { 21824, 10, -4 }, { 17983, 10, -4 }, { -737, 10, -4 }, { 8064, 10, -4 }, { 4223, 10, -4 }, { -22569, 10, -4 }, { -56512, 10, -4 }, { -3519, 10, -3 }, { -63889, 10, -4 }, { -61274, 10, -4 }, { -76358, 10, -4 }, { -73744, 10, -4 }, { -81285, 10, -4 }, { -62593, 10, -4 }, { 86978, 10, -4 }, { 84147, 10, -4 }, { 82254, 10, -4 }, { 79402, 10, -4 }, { 4585, 10, -3 }, { 2858, 10, -3 }, { 21736, 10, -4 }, { 4258, 10, -4 }, { -2273, 10, -4 }, { -25249, 10, -4 }, { -17835, 10, -4 }, { -40857, 10, -4 }, { -56089, 10, -4 }, { -82287, 10, -4 }, { -77593, 10, -4 }, { -90992, 10, -4 }, { -73428, 10, -4 }, { -58912, 10, -4 }, { -57834, 10, -4 } }, y { { 10632, 10, -4 }, { -12104, 10, -4 }, { -20035, 10, -4 }, { 18313, 10, -4 }, { -14558, 10, -4 }, { 9133, 10, -4 }, { 29285, 10, -4 }, { 173, 10, -4 }, { 15406, 10, -4 }, { 29032, 10, -4 }, { 17698, 10, -4 }, { -3214, 10, -4 }, { -4024, 10, -4 }, { -14723, 10, -4 }, { -16114, 10, -4 }, { -21082, 10, -4 }, { -12431, 10, -4 }, { -18743, 10, -4 }, { -22405, 10, -4 }, { -13756, 10, -4 }, { -10814, 10, -4 }, { 4527, 10, -4 }, { -8701, 10, -4 }, { 13494, 10, -4 }, { -348, 10, -4 }, { 17701, 10, -4 }, { 3858, 10, -4 }, { 12883, 10, -4 }, { 10919, 10, -4 }, { 9495, 10, -4 }, { 16134, 10, -4 }, { 30555, 10, -4 }, { 3717, 10, -3 }, { -23468, 10, -4 }, { -23977, 10, -4 }, { -8595, 10, -4 }, { -26294, 10, -4 }, { -11048, 10, -4 }, { -1494, 10, -3 }, { -973, 10, -4 }, { 4132, 10, -4 }, { -7326, 10, -4 }, { 24733, 10, -4 }, { 116, 10, -4 }, { 16159, 10, -4 }, { 10923, 10, -4 }, { 633, 10, -4 }, { 15761, 10, -4 } }, z { { -4989, 10, -4 }, { 9174, 10, -4 }, { -2279, 10, -4 }, { 17715, 10, -4 }, { -14101, 10, -4 }, { -2, 10, -3 }, { -9172, 10, -4 }, { 2834, 10, -4 }, { -347, 10, -4 }, { -6481, 10, -4 }, { -5137, 10, -4 }, { 433, 10, -3 }, { 2086, 10, -4 }, { 5203, 10, -4 }, { 3234, 10, -4 }, { -8784, 10, -4 }, { 13444, 10, -4 }, { -465, 10, -4 }, { -10647, 10, -4 }, { 11581, 10, -4 }, { 464, 10, -3 }, { -1725, 10, -4 }, { -3438, 10, -4 }, { 5833, 10, -4 }, { -13794, 10, -4 }, { 1206, 10, -4 }, { -18421, 10, -4 }, { -10922, 10, -4 }, { 2944, 10, -3 }, { -6484, 10, -4 }, { 9797, 10, -4 }, { -1586, 10, -3 }, { 373, 10, -4 }, { 9633, 10, -4 }, { -16788, 10, -4 }, { 22895, 10, -4 }, { -20053, 10, -4 }, { 19852, 10, -4 }, { 14429, 10, -4 }, { 5749, 10, -4 }, { 11722, 10, -4 }, { -20193, 10, -4 }, { 699, 10, -3 }, { -27864, 10, -4 }, { -14525, 10, -4 }, { 30996, 10, -4 }, { 28752, 10, -4 }, { 38011, 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 "002C26E800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1004071, 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 { 45914, 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 17240482494402268127", "10280341 67 18269541888511879800", "10554248 39 17988086582324028486", "10906281 52 18201447960418431339", "12522641 126 16558480677906494374", "12522641 24 17386274390962066170", "13248334 5 18194964032949783054", "13668630 136 13398618468990148079", "13673619 4 10303814280520384538", "15064981 194 17917427683884195451", "15183329 4 18060418010717967361", "15198563 99 14405192733677198179", "15276724 80 18335694997116809109", "15326921 28 13191715570863910591", "15519825 34 15502950747717494545", "1577012 14 18408599297218872470", "15840311 113 18259984860227755638", "16989713 51 17344898836565034775", "16992752 21 17560793369685828327", "16993427 108 8214151728864103622", "16994733 274 18335696187075580882", "17134984 74 13470690343725809476", "17686467 74 17968376870893366331", "18335252 114 18342454833986626750", "20721686 56 17967250897782195389", "21033648 29 16877947174396694362", "21298829 104 18410857693981141596", "21344244 181 12463568500203761564", "23522609 53 17631467674246496971", "23576562 1 17559380560265690925", "25269216 80 15841555189472505869", "2748736 6 18342176661154100789", "2838139 119 18334006194780461270", "306946 40 16805589349781821973", "312425 54 16515400802912604258", "328310 630 18413393133608692545", "33532 11 10015863193158900957", "3383291 50 9655577409076863381", "3633792 109 18131078126342317438", "3711267 37 18341618109232068248", "397638 26 16370445553218660689", "397830 11 17530977907599446195", "4073 2 18411418398041784975", "4169191 19 18411139134655928085", "4173938 188 17821732767587602523", "4258327 124 18413107282329521231", "4403749 210 17603587444201870387", "44555599 121 18412543202140227056", "445580 37 17418092105669876459", "465052 167 8286202756076695610", "5104073 3 14057301808603946007", "54039377 194 9295300447863829256", "5718773 13 9799695895850196838", "5911458 16 18342458144710515029", "6057620 51 18271798018095451135", "6328613 192 18411981373115072297", "6712543 237 14707202210901650457", "9689198 14 17603303760730643888", "9953998 17 15864072066427708987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56224, 10, -2 }, { 2877, 10, -2 }, { 286, 10, -2 }, { 16, 10, -1 }, { 794, 10, -2 }, { 79, 10, -2 }, { -76, 10, -2 }, { 2503, 10, -2 }, { 214, 10, -2 }, { -414, 10, -2 }, { 41, 10, -2 }, { 375, 10, -2 }, { 27, 10, -2 }, { -257, 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 { 1212066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3119, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 99, 118, 56, 52, 69, 100, 88, 13, 18, 42, 32, 37, 74, 39, 108, 90, 111, 92, 27, 105, 33, 31, 12, 11, 126, 71, 76, 48, 116, 4, 30, 1, 51, 64, 85, 38, 122, 68, 23, 124, 84, 127, 40, 41, 114, 80, 46, 47, 81, 121, 113, 73, 3, 65, 101, 89, 67, 104, 9, 59, 78, 112, 97, 128, 29, 98, 49, 57, 34, 62, 6, 8, 16, 54, 7, 75, 123, 19, 50, 10, 110, 15, 63, 107, 58, 44, 21, 22, 91, 82, 95, 26, 102, 24, 83, 53, 125, 94, 60, 79, 93, 5, 28, 55, 96, 86, 119, 70, 43, 87, 106, 35, 77, 120, 45, 66, 103, 61, 115, 36, 109, 25, 72, 17, 117, 20, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.24", "10 0.25", "11 0.65", "12 0.62", "13 0.12", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.34", "22 0.12", "23 0.57", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.42", "7 -0.7", "8 -0.55", "9 0.3" } }, { 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 { 74, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 11 12 13 rings", "5 6 7 9 10 11 rings", "6 15 16 17 18 19 20 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }