PC-Compounds ::= { { id { id cid 53382809 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 26, 16, 25, 27, 11, 12, 13, 11, 37, 38, 19, 8, 9, 10, 33, 12, 16, 11, 19, 14, 15, 34, 17, 18, 20, 35, 21, 36, 23, 39, 24, 40, 22, 41, 22, 42, 43, 25, 44, 25, 45, 46, 47, 48, 28, 29, 30, 49, 31, 50, 32, 51, 32, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, triple, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 33, parity any, type tetrahedral } }, 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 }, conformers { { x { { 40138, 10, -4 }, { 26291, 10, -4 }, { -50003, 10, -4 }, { 2715, 10, -4 }, { 901, 10, -4 }, { 33074, 10, -4 }, { 31059, 10, -4 }, { 23274, 10, -4 }, { 21956, 10, -4 }, { 42029, 10, -4 }, { 8569, 10, -4 }, { 10187, 10, -4 }, { -10831, 10, -4 }, { 39813, 10, -4 }, { 54271, 10, -4 }, { 29847, 10, -4 }, { -20135, 10, -4 }, { -14692, 10, -4 }, { 28104, 10, -4 }, { 49841, 10, -4 }, { 643, 10, -2 }, { 62084, 10, -4 }, { -33301, 10, -4 }, { -27857, 10, -4 }, { -3716, 10, -3 }, { 47599, 10, -4 }, { -60137, 10, -4 }, { -59517, 10, -4 }, { -70965, 10, -4 }, { -69725, 10, -4 }, { -81173, 10, -4 }, { -80553, 10, -4 }, { 35817, 10, -4 }, { 4532, 10, -4 }, { 30338, 10, -4 }, { 56165, 10, -4 }, { -914, 10, -3 }, { 5062, 10, -4 }, { -1731, 10, -3 }, { -7546, 10, -4 }, { 48103, 10, -4 }, { 73836, 10, -4 }, { 6989, 10, -3 }, { -4028, 10, -3 }, { -30802, 10, -4 }, { 41111, 10, -4 }, { 52205, 10, -4 }, { 55505, 10, -4 }, { -51311, 10, -4 }, { -71497, 10, -4 }, { -69269, 10, -4 }, { -89605, 10, -4 }, { -88508, 10, -4 } }, y { { 23951, 10, -4 }, { 3411, 10, -3 }, { 1701, 10, -4 }, { -742, 10, -4 }, { -24546, 10, -4 }, { -35299, 10, -4 }, { -1172, 10, -4 }, { 11451, 10, -4 }, { -13499, 10, -4 }, { -3359, 10, -4 }, { -13126, 10, -4 }, { 11019, 10, -4 }, { -114, 10, -4 }, { 113, 10, -4 }, { -8831, 10, -4 }, { 24529, 10, -4 }, { 7919, 10, -4 }, { -7534, 10, -4 }, { -25554, 10, -4 }, { -1883, 10, -4 }, { -10828, 10, -4 }, { -7354, 10, -4 }, { 8531, 10, -4 }, { -6923, 10, -4 }, { 1109, 10, -4 }, { 3607, 10, -3 }, { 876, 10, -4 }, { -8726, 10, -4 }, { 9644, 10, -4 }, { -9557, 10, -4 }, { 8813, 10, -4 }, { -788, 10, -4 }, { 62, 10, -4 }, { 20003, 10, -4 }, { 4199, 10, -4 }, { -11539, 10, -4 }, { -24014, 10, -4 }, { -33198, 10, -4 }, { 13734, 10, -4 }, { -13768, 10, -4 }, { 777, 10, -4 }, { -1508, 10, -3 }, { -8917, 10, -4 }, { 15035, 10, -4 }, { -12711, 10, -4 }, { 44068, 10, -4 }, { 38905, 10, -4 }, { 34284, 10, -4 }, { -15826, 10, -4 }, { 17143, 10, -4 }, { -17065, 10, -4 }, { 1564, 10, -3 }, { -1442, 10, -4 } }, z { { -14703, 10, -4 }, { 822, 10, -4 }, { 16001, 10, -4 }, { -2307, 10, -4 }, { -8254, 10, -4 }, { -18026, 10, -4 }, { -8141, 10, -4 }, { -5452, 10, -4 }, { -9388, 10, -4 }, { 2243, 10, -4 }, { -6513, 10, -4 }, { -2692, 10, -4 }, { 2394, 10, -4 }, { 15569, 10, -4 }, { -1595, 10, -4 }, { -587, 10, -3 }, { -4201, 10, -4 }, { 13555, 10, -4 }, { -14166, 10, -4 }, { 25059, 10, -4 }, { 7892, 10, -4 }, { 21219, 10, -4 }, { 367, 10, -4 }, { 18123, 10, -4 }, { 1153, 10, -3 }, { -16242, 10, -4 }, { 6598, 10, -4 }, { -35, 10, -2 }, { 7229, 10, -4 }, { -12971, 10, -4 }, { -224, 10, -3 }, { -1234, 10, -3 }, { -17988, 10, -4 }, { -415, 10, -4 }, { 18955, 10, -4 }, { -11947, 10, -4 }, { -7166, 10, -4 }, { -11444, 10, -4 }, { -1294, 10, -3 }, { 1887, 10, -3 }, { 35444, 10, -4 }, { 4902, 10, -4 }, { 28607, 10, -4 }, { -4838, 10, -4 }, { 26834, 10, -4 }, { -19936, 10, -4 }, { -673, 10, -3 }, { -23578, 10, -4 }, { -4097, 10, -4 }, { 15074, 10, -4 }, { -20807, 10, -4 }, { -1748, 10, -4 }, { -19706, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8E9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1165114, 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 { 50771, 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 { "10162869 55 18271233998309486239", "10554248 39 18261394472614963021", "10674148 151 13551191074647246000", "11135609 149 18051119298937585327", "11719270 70 18343864420124748975", "11796584 16 16805616866603922858", "12107698 1 18113896044131892953", "12166972 35 18202565068690463872", "12236239 1 17060061406823755215", "12633257 1 18260832618052567658", "13533116 47 17702952426420628343", "13540713 5 18122617517083026950", "13636023 51 17604151544462689172", "13692114 37 17917702556515777103", "13782708 43 17749108876930356107", "13878862 14 18189042243583815221", "15131766 46 17826797241518074821", "15183329 4 17749106673965444377", "18608769 82 11455877080000214845", "20105231 36 11386372491774672089", "21223535 225 17968650494717352933", "21859007 373 17023171709438030845", "22149856 69 17774458139580076915", "22224240 67 18131344211786529514", "23559900 14 16950571024848196865", "249057 25 18201729435585040009", "255183 451 17985280568894955622", "2838139 119 18040431080364890877", "3411729 13 18042696168765614380", "4073 2 17096942466866861232", "4325135 7 15913320304284302491", "4340502 62 17632855317502048726", "5104073 3 18042704929949954425", "6371009 1 18413109450787021361", "6698420 124 17530688689630540577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 2075, 10, -2 }, { 279, 10, -2 }, { 187, 10, -2 }, { 3578, 10, -2 }, { 151, 10, -2 }, { -58, 10, -2 }, { 7, 10, -1 }, { -167, 10, -2 }, { -556, 10, -2 }, { 202, 10, -2 }, { -169, 10, -2 }, { -55, 10, -2 }, { -12, 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 { 1373712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 23, 24, 42, 20, 33, 11, 32, 41, 4, 10, 46, 44, 47, 43, 37, 39, 22, 12, 7, 45, 40, 30, 35, 2, 13, 34, 26, 25, 14, 6, 16, 36, 29, 28, 38, 17, 18, 3, 5, 9, 27, 19, 15, 31, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.43", "10 -0.14", "11 0.2", "12 -0.05", "13 0.1", "14 -0.15", "15 -0.15", "16 0.71", "17 -0.15", "18 -0.15", "19 0.49", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.17", "30 -0.15", "31 -0.15", "32 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.3", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.56", "7 0.42", "8 -0.12", "9 -0.07" } }, { 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 { 64, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 acceptor", "6 10 14 15 20 21 22 rings", "6 13 17 18 23 24 25 rings", "6 27 28 29 30 31 32 rings", "6 4 7 8 9 11 12 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }