PC-Compounds ::= { { id { id cid 3634961 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 17, 18, 16, 51, 15, 22, 28, 19, 8, 9, 15, 10, 12, 13, 11, 14, 34, 10, 35, 36, 37, 38, 16, 19, 17, 39, 40, 18, 41, 42, 20, 21, 16, 43, 44, 45, 46, 22, 23, 47, 24, 48, 26, 25, 49, 25, 50, 29, 27, 52, 28, 30, 31, 53, 54, 55, 32, 56, 33, 57, 33, 58, 59 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 14, below 34, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 60257, 10, -4 }, { -63, 10, -2 }, { 215, 10, -2 }, { -20942, 10, -4 }, { -29952, 10, -4 }, { 13819, 10, -4 }, { 43656, 10, -4 }, { 747, 10, -4 }, { 26196, 10, -4 }, { 30931, 10, -4 }, { -8319, 10, -4 }, { 42198, 10, -4 }, { 488, 10, -2 }, { -2001, 10, -4 }, { 12675, 10, -4 }, { -1733, 10, -4 }, { 5557, 10, -3 }, { 62011, 10, -4 }, { -22755, 10, -4 }, { -4566, 10, -4 }, { -2002, 10, -4 }, { -28556, 10, -4 }, { -713, 10, -3 }, { -4566, 10, -4 }, { -713, 10, -3 }, { -40396, 10, -4 }, { -40493, 10, -4 }, { -28318, 10, -4 }, { -9875, 10, -4 }, { -49514, 10, -4 }, { -24412, 10, -4 }, { -45867, 10, -4 }, { -33533, 10, -4 }, { 802, 10, -4 }, { 33702, 10, -4 }, { 24545, 10, -4 }, { 23294, 10, -4 }, { 32185, 10, -4 }, { 39361, 10, -4 }, { 34634, 10, -4 }, { 41561, 10, -4 }, { 50464, 10, -4 }, { 63148, 10, -4 }, { 5437, 10, -3 }, { 65544, 10, -4 }, { 69807, 10, -4 }, { -4584, 10, -4 }, { 21, 10, -4 }, { -9096, 10, -4 }, { -451, 10, -3 }, { 143, 10, -3 }, { -48167, 10, -4 }, { -521, 10, -4 }, { -16606, 10, -4 }, { -14725, 10, -4 }, { -59132, 10, -4 }, { -14828, 10, -4 }, { -52751, 10, -4 }, { -30974, 10, -4 } }, y { { 28324, 10, -4 }, { -32996, 10, -4 }, { -29399, 10, -4 }, { 9554, 10, -4 }, { -2376, 10, -3 }, { -13713, 10, -4 }, { 8315, 10, -4 }, { -8634, 10, -4 }, { -8704, 10, -4 }, { 356, 10, -3 }, { -16202, 10, -4 }, { 12316, 10, -4 }, { 19568, 10, -4 }, { -11534, 10, -4 }, { -23251, 10, -4 }, { -24612, 10, -4 }, { 17348, 10, -4 }, { 2444, 10, -3 }, { -14161, 10, -4 }, { -1071, 10, -4 }, { -2471, 10, -3 }, { -1109, 10, -4 }, { -3784, 10, -4 }, { -27422, 10, -4 }, { -1696, 10, -3 }, { 1683, 10, -4 }, { 15819, 10, -4 }, { 20177, 10, -4 }, { -1986, 10, -3 }, { 25403, 10, -4 }, { 33543, 10, -4 }, { 3893, 10, -3 }, { 42901, 10, -4 }, { 2088, 10, -4 }, { -16654, 10, -4 }, { -6881, 10, -4 }, { 11443, 10, -4 }, { 838, 10, -4 }, { 397, 10, -3 }, { 20209, 10, -4 }, { 27823, 10, -4 }, { 16469, 10, -4 }, { 9417, 10, -4 }, { 20897, 10, -4 }, { 33203, 10, -4 }, { 1675, 10, -3 }, { 9244, 10, -4 }, { -33054, 10, -4 }, { 4455, 10, -4 }, { -37726, 10, -4 }, { -37428, 10, -4 }, { -5242, 10, -4 }, { -19868, 10, -4 }, { -12379, 10, -4 }, { -29607, 10, -4 }, { 22466, 10, -4 }, { 36543, 10, -4 }, { 4644, 10, -3 }, { 53465, 10, -4 } }, z { { -6711, 10, -4 }, { 30723, 10, -4 }, { 23836, 10, -4 }, { 11852, 10, -4 }, { 16394, 10, -4 }, { 7923, 10, -4 }, { 4872, 10, -4 }, { 371, 10, -3 }, { 2596, 10, -4 }, { 10259, 10, -4 }, { 12976, 10, -4 }, { -9192, 10, -4 }, { 128, 10, -2 }, { -10658, 10, -4 }, { 18087, 10, -4 }, { 21059, 10, -4 }, { -14554, 10, -4 }, { 6919, 10, -4 }, { 13161, 10, -4 }, { -19517, 10, -4 }, { -15235, 10, -4 }, { 9359, 10, -4 }, { -32957, 10, -4 }, { -28675, 10, -4 }, { -37536, 10, -4 }, { 374, 10, -3 }, { 2428, 10, -4 }, { 7555, 10, -4 }, { -51903, 10, -4 }, { -2517, 10, -4 }, { 8125, 10, -4 }, { -2074, 10, -4 }, { 3154, 10, -4 }, { 5875, 10, -4 }, { 3485, 10, -4 }, { -8033, 10, -4 }, { 9929, 10, -4 }, { 2082, 10, -3 }, { -15647, 10, -4 }, { -10182, 10, -4 }, { 12831, 10, -4 }, { 2318, 10, -3 }, { -14646, 10, -4 }, { -2484, 10, -3 }, { 12447, 10, -4 }, { 756, 10, -3 }, { -16094, 10, -4 }, { -8577, 10, -4 }, { -39765, 10, -4 }, { -3213, 10, -3 }, { 34627, 10, -4 }, { 83, 10, -3 }, { -57588, 10, -4 }, { -56228, 10, -4 }, { -53112, 10, -4 }, { -6613, 10, -4 }, { 12191, 10, -4 }, { -5865, 10, -4 }, { 3365, 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 "0037771100000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71761, 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 { 55931, 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 { "10369192 42 17560260101302005609", "11578080 2 17128776468592033331", "11582403 64 18342458110297684870", "11763715 3 17326076421019524614", "12107183 9 17968083185197527064", "12128747 34 18265075586496130062", "12422481 6 16081085944291773748", "12788726 201 17537472838321372570", "13383661 66 14545594991414223181", "13994607 96 18338515351768659717", "14068700 675 17317612324690180435", "14675019 173 17339270539452858999", "14739800 52 18335975407279188792", "14747281 78 17697072195227385653", "15163728 17 17916320363103951289", "15968369 153 17838902877915568824", "16114785 44 18199179779789012904", "17980427 26 18189602857233321634", "21756936 100 18337386154075896864", "21860390 5 17764301747855518763", "23559900 14 17053577410830049157", "25223398 141 17128699485418890967", "26353 1 16551676057496452543", "27425 322 17837495155619387541", "376196 1 18198351658143474580", "4173938 77 16544422085399664897", "44249763 50 17630595929272858288", "44802255 64 17917163800792726476", "497634 4 17460315688606892404", "5223283 242 16259557297993609685", "550186 7 18340503247369310558", "5951187 136 17621322334281289837", "7288768 16 18113615711943154568", "9981440 41 18113344102327085721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63982, 10, -2 }, { 1038, 10, -2 }, { 507, 10, -2 }, { 384, 10, -2 }, { 1292, 10, -2 }, { 259, 10, -2 }, { -298, 10, -2 }, { 168, 10, -1 }, { -77, 10, -2 }, { -258, 10, -2 }, { -138, 10, -2 }, { -32, 10, -2 }, { -598, 10, -2 }, { -79, 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 { 1409585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 344, 10, 0 } } } } }, 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 { 18, 122, 95, 114, 45, 3, 77, 146, 132, 35, 44, 135, 78, 13, 156, 162, 142, 159, 112, 161, 49, 70, 10, 91, 124, 71, 147, 130, 31, 99, 150, 133, 1, 134, 104, 16, 32, 129, 14, 100, 141, 158, 19, 115, 86, 55, 98, 93, 59, 20, 131, 28, 113, 119, 88, 54, 8, 30, 87, 155, 123, 50, 74, 106, 144, 5, 34, 11, 90, 57, 102, 73, 2, 42, 118, 81, 64, 85, 96, 36, 149, 94, 128, 145, 92, 33, 151, 46, 139, 143, 126, 154, 79, 9, 37, 110, 65, 52, 148, 153, 62, 17, 69, 15, 157, 21, 121, 101, 108, 43, 67, 137, 24, 103, 41, 117, 25, 22, 138, 60, 83, 48, 6, 80, 125, 53, 120, 97, 23, 82, 47, 140, 39, 75, 136, 116, 76, 61, 105, 12, 111, 40, 72, 56, 84, 58, 127, 38, 7, 63, 27, 152, 51, 107, 89, 109, 160, 4, 68, 26, 29, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 0.27", "11 -0.12", "12 0.27", "13 0.27", "14 -0.14", "15 0.62", "16 0.09", "17 0.28", "18 0.28", "19 0.64", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "28 0.14", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.28", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.45", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "7 -0.81", "8 0.58", "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 { 76, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "5 4 22 26 27 28 rings", "5 6 8 11 15 16 rings", "6 1 7 12 13 17 18 rings", "6 14 20 21 23 24 25 rings", "6 27 28 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 3 } } }