PC-Compounds ::= { { id { id cid 3179722 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, o, n, n, n, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36 }, aid2 { 17, 20, 25, 28, 26, 28, 35, 36, 12, 17, 46, 18, 19, 20, 9, 10, 22, 29, 11, 29, 13, 14, 37, 15, 38, 39, 16, 40, 41, 16, 42, 43, 44, 45, 18, 47, 48, 21, 49, 50, 22, 23, 24, 51, 52, 25, 53, 27, 54, 26, 27, 55, 56, 57, 30, 31, 32, 33, 58, 34, 59, 35, 60, 35, 61, 62, 63, 64 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -18946, 10, -4 }, { 5857, 10, -4 }, { -53225, 10, -4 }, { -3866, 10, -3 }, { 84738, 10, -4 }, { -37759, 10, -4 }, { -1453, 10, -3 }, { 21376, 10, -4 }, { 27818, 10, -4 }, { 29025, 10, -4 }, { 41395, 10, -4 }, { -43754, 10, -4 }, { -58902, 10, -4 }, { -3961, 10, -3 }, { -6127, 10, -3 }, { -49072, 10, -4 }, { -25766, 10, -4 }, { -22234, 10, -4 }, { -22141, 10, -4 }, { -426, 10, -4 }, { -26252, 10, -4 }, { 6838, 10, -4 }, { -38472, 10, -4 }, { -17754, 10, -4 }, { -41813, 10, -4 }, { -33497, 10, -4 }, { -21379, 10, -4 }, { -51161, 10, -4 }, { 40333, 10, -4 }, { 51731, 10, -4 }, { 50058, 10, -4 }, { 64496, 10, -4 }, { 6115, 10, -3 }, { 75589, 10, -4 }, { 73916, 10, -4 }, { 82305, 10, -4 }, { -409, 10, -2 }, { -63422, 10, -4 }, { -63394, 10, -4 }, { -29109, 10, -4 }, { -41216, 10, -4 }, { -62079, 10, -4 }, { -70577, 10, -4 }, { -44252, 10, -4 }, { -51841, 10, -4 }, { -42342, 10, -4 }, { -31216, 10, -4 }, { -16571, 10, -4 }, { -30874, 10, -4 }, { -1603, 10, -3 }, { 3774, 10, -4 }, { 4829, 10, -4 }, { -45207, 10, -4 }, { -8276, 10, -4 }, { -14861, 10, -4 }, { -59361, 10, -4 }, { -51374, 10, -4 }, { 40256, 10, -4 }, { 66117, 10, -4 }, { 59138, 10, -4 }, { 85509, 10, -4 }, { 78048, 10, -4 }, { 76198, 10, -4 }, { 92008, 10, -4 } }, y { { 6936, 10, -4 }, { -5444, 10, -4 }, { -24368, 10, -4 }, { -4294, 10, -3 }, { -9887, 10, -4 }, { 19984, 10, -4 }, { 5374, 10, -4 }, { 14297, 10, -4 }, { 842, 10, -3 }, { 18543, 10, -4 }, { 15314, 10, -4 }, { 18852, 10, -4 }, { 20334, 10, -4 }, { 303, 10, -2 }, { 35406, 10, -4 }, { 41776, 10, -4 }, { 13889, 10, -4 }, { 1637, 10, -3 }, { -5692, 10, -4 }, { 4222, 10, -4 }, { -15859, 10, -4 }, { 1598, 10, -3 }, { -14478, 10, -4 }, { -26694, 10, -4 }, { -24071, 10, -4 }, { -34675, 10, -4 }, { -36271, 10, -4 }, { -36353, 10, -4 }, { 9288, 10, -4 }, { 4363, 10, -4 }, { -1721, 10, -4 }, { 5656, 10, -4 }, { -6512, 10, -4 }, { 865, 10, -4 }, { -5218, 10, -4 }, { -15986, 10, -4 }, { 9182, 10, -4 }, { 15264, 10, -4 }, { 16201, 10, -4 }, { 33192, 10, -4 }, { 274, 10, -2 }, { 3889, 10, -3 }, { 38116, 10, -4 }, { 48748, 10, -4 }, { 47461, 10, -4 }, { 25961, 10, -4 }, { 17726, 10, -4 }, { 25706, 10, -4 }, { -1705, 10, -4 }, { -10567, 10, -4 }, { 17322, 10, -4 }, { 25126, 10, -4 }, { -6251, 10, -4 }, { -27799, 10, -4 }, { -44645, 10, -4 }, { -43326, 10, -4 }, { -33726, 10, -4 }, { -2894, 10, -4 }, { 10349, 10, -4 }, { -11126, 10, -4 }, { 19, 10, -2 }, { -8861, 10, -4 }, { -25024, 10, -4 }, { -19109, 10, -4 } }, z { { 6837, 10, -4 }, { -24253, 10, -4 }, { 7486, 10, -4 }, { 12358, 10, -4 }, { 19974, 10, -4 }, { 2811, 10, -4 }, { -20171, 10, -4 }, { -13528, 10, -4 }, { -3346, 10, -4 }, { -2368, 10, -3 }, { -20107, 10, -4 }, { 15878, 10, -4 }, { 15263, 10, -4 }, { 25047, 10, -4 }, { 14896, 10, -4 }, { 21559, 10, -4 }, { -65, 10, -3 }, { -1516, 10, -3 }, { -26141, 10, -4 }, { -19854, 10, -4 }, { -15888, 10, -4 }, { -13562, 10, -4 }, { -9261, 10, -4 }, { -13043, 10, -4 }, { 76, 10, -4 }, { 2859, 10, -4 }, { -3542, 10, -4 }, { 15239, 10, -4 }, { -7926, 10, -4 }, { -77, 10, -3 }, { 1167, 10, -3 }, { -6242, 10, -4 }, { 18639, 10, -4 }, { 726, 10, -4 }, { 13167, 10, -4 }, { 3264, 10, -3 }, { 20161, 10, -4 }, { 6679, 10, -4 }, { 24378, 10, -4 }, { 23953, 10, -4 }, { 35505, 10, -4 }, { 4533, 10, -4 }, { 19982, 10, -4 }, { 14611, 10, -4 }, { 30498, 10, -4 }, { -4009, 10, -4 }, { -21278, 10, -4 }, { -15603, 10, -4 }, { -31446, 10, -4 }, { -3384, 10, -3 }, { -3153, 10, -4 }, { -19226, 10, -4 }, { -11403, 10, -4 }, { -18243, 10, -4 }, { -1327, 10, -4 }, { 13171, 10, -4 }, { 25879, 10, -4 }, { 16227, 10, -4 }, { -15914, 10, -4 }, { 28247, 10, -4 }, { -3583, 10, -4 }, { 39787, 10, -4 }, { 31649, 10, -4 }, { 3664, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003084CA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88189, 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 { 61055, 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 { "10074138 170 18341899580467471817", "10305334 12 18260269638161300571", "10319688 67 18202569449841974561", "10319926 262 18200890520986594454", "10677351 27 18260268513349542846", "11059845 2 18338521845796257953", "11443803 9 17631721661712640029", "11607047 191 18055918693315941825", "11763715 3 17459200727401966700", "12655364 131 18264762156909957087", "12788726 201 17763216865667185677", "12988421 55 18197498420537024709", "13560911 23 18201990071586132192", "13782708 43 15719663283220363772", "14950920 106 18339360872052933516", "15320294 125 18187932716028923172", "15444296 121 18272936020502865048", "15705408 1 10817699692200266385", "16067689 68 18408879608365130010", "16114785 44 17704071781567179727", "16728300 4 18044662142563854351", "16993427 108 18050004686764088555", "21033648 29 17132124536589497860", "21133410 221 17345733270652039745", "23522609 53 17897472625386886108", "24180151 214 16383998400179266741", "312425 54 18200585909669951466", "4366758 6 18338519613479140669", "484985 159 18114454643721196407", "5104073 3 18339918320860091572", "5372103 7 9335946325476896969", "563151 248 18187094918470101825", "58260988 114 18114465647358628763", "6009941 240 18060138705084778392", "60111433 81 16541874487319987113", "6691757 9 18340759356301300501", "9896288 288 18341624719650830135", "9981440 41 17418094282833057509", "999808 66 16226051046482587664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68163, 10, -2 }, { 2128, 10, -2 }, { 493, 10, -2 }, { 298, 10, -2 }, { 4693, 10, -2 }, { 185, 10, -2 }, { -18, 10, -2 }, { -161, 10, -2 }, { -1911, 10, -2 }, { -146, 10, -1 }, { -312, 10, -2 }, { 204, 10, -2 }, { -47, 10, -2 }, { -471, 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 { 1475099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3739, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 56, 8, 65, 16, 1, 15, 51, 36, 5, 31, 12, 67, 22, 37, 27, 17, 53, 58, 63, 69, 20, 6, 39, 46, 34, 54, 21, 57, 60, 26, 49, 9, 72, 4, 30, 19, 68, 10, 64, 28, 61, 3, 18, 29, 52, 11, 62, 70, 44, 43, 14, 71, 40, 35, 41, 23, 7, 42, 32, 45, 55, 38, 47, 25, 13, 33, 48, 59, 66, 50, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.42", "11 -0.23", "12 0.3", "17 0.57", "18 0.36", "19 0.44", "2 -0.57", "20 0.57", "21 -0.14", "22 0.32", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.56", "29 0.46", "3 -0.36", "30 0.05", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.08", "36 0.28", "4 -0.36", "46 0.37", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 -0.66", "8 0.58", "9 -0.71" } }, { 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 { 126, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 9 11 29 cation", "5 12 13 14 15 16 rings", "5 3 4 25 26 28 rings", "5 8 9 10 11 29 rings", "6 21 23 24 25 26 27 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 36, 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 } } }