PC-Compounds ::= { { id { id cid 68010128 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 15, 11, 16, 12, 43, 13, 44, 12, 13, 15, 16, 25, 29, 11, 12, 30, 13, 31, 15, 19, 20, 17, 23, 24, 21, 22, 28, 21, 32, 22, 33, 34, 35, 26, 36, 27, 37, 26, 27, 38, 39, 40, 41, 42, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 31, parity clockwise, 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 }, conformers { { x { { -20181, 10, -4 }, { 14297, 10, -4 }, { 8302, 10, -4 }, { -12971, 10, -4 }, { -13984, 10, -4 }, { 945, 10, -3 }, { -15779, 10, -4 }, { 9929, 10, -4 }, { 72848, 10, -4 }, { -6473, 10, -4 }, { 557, 10, -4 }, { -4662, 10, -4 }, { -198, 10, -4 }, { -38095, 10, -4 }, { -23516, 10, -4 }, { 17618, 10, -4 }, { 32171, 10, -4 }, { -65488, 10, -4 }, { -46313, 10, -4 }, { -43576, 10, -4 }, { -60008, 10, -4 }, { -57271, 10, -4 }, { 40336, 10, -4 }, { 37677, 10, -4 }, { 59508, 10, -4 }, { 54003, 10, -4 }, { 51344, 10, -4 }, { -80132, 10, -4 }, { 80607, 10, -4 }, { -2008, 10, -4 }, { -3907, 10, -4 }, { -42466, 10, -4 }, { -37345, 10, -4 }, { -66313, 10, -4 }, { -61426, 10, -4 }, { 36459, 10, -4 }, { 31487, 10, -4 }, { 59766, 10, -4 }, { 55578, 10, -4 }, { -85376, 10, -4 }, { -84234, 10, -4 }, { -8222, 10, -3 }, { 9197, 10, -4 }, { -13407, 10, -4 }, { 80532, 10, -4 }, { 77511, 10, -4 }, { 90971, 10, -4 } }, y { { -6768, 10, -4 }, { -6803, 10, -4 }, { -26017, 10, -4 }, { -26718, 10, -4 }, { -30149, 10, -4 }, { -30209, 10, -4 }, { 1575, 10, -3 }, { 15666, 10, -4 }, { 13371, 10, -4 }, { -9795, 10, -4 }, { -9851, 10, -4 }, { -2291, 10, -3 }, { -23187, 10, -4 }, { 8277, 10, -4 }, { 6453, 10, -4 }, { 6391, 10, -4 }, { 8228, 10, -4 }, { 11694, 10, -4 }, { -2841, 10, -4 }, { 21104, 10, -4 }, { -1132, 10, -4 }, { 22813, 10, -4 }, { -2861, 10, -4 }, { 21044, 10, -4 }, { 11682, 10, -4 }, { -1134, 10, -4 }, { 22772, 10, -4 }, { 13527, 10, -4 }, { 1602, 10, -4 }, { -2309, 10, -4 }, { -2584, 10, -4 }, { -13, 10, -1 }, { 29892, 10, -4 }, { -987, 10, -3 }, { 32855, 10, -4 }, { -1301, 10, -3 }, { 29812, 10, -4 }, { -10172, 10, -4 }, { 3278, 10, -3 }, { 13486, 10, -4 }, { 5539, 10, -4 }, { 22993, 10, -4 }, { -34583, 10, -4 }, { -35396, 10, -4 }, { -4971, 10, -4 }, { -3605, 10, -4 }, { 48, 10, -2 } }, z { { -4587, 10, -4 }, { 4988, 10, -4 }, { -1645, 10, -3 }, { 17252, 10, -4 }, { -17291, 10, -4 }, { 17023, 10, -4 }, { -6465, 10, -4 }, { 7431, 10, -4 }, { -3343, 10, -4 }, { -6524, 10, -4 }, { 7059, 10, -4 }, { -14007, 10, -4 }, { 14297, 10, -4 }, { -2645, 10, -4 }, { -4783, 10, -4 }, { 5436, 10, -4 }, { 3134, 10, -4 }, { 1388, 10, -4 }, { -788, 10, -4 }, { -2488, 10, -4 }, { 1229, 10, -4 }, { -472, 10, -4 }, { 91, 10, -3 }, { 3183, 10, -4 }, { -1219, 10, -4 }, { -1268, 10, -4 }, { 1007, 10, -4 }, { 3543, 10, -4 }, { -5552, 10, -4 }, { -13218, 10, -4 }, { 1398, 10, -3 }, { -837, 10, -4 }, { -3919, 10, -4 }, { 2649, 10, -4 }, { -387, 10, -4 }, { 784, 10, -4 }, { 4895, 10, -4 }, { -2932, 10, -4 }, { 1055, 10, -4 }, { -6064, 10, -4 }, { 9816, 10, -4 }, { 8644, 10, -4 }, { -21145, 10, -4 }, { 21803, 10, -4 }, { 3209, 10, -4 }, { -14677, 10, -4 }, { -7058, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040DC09000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 793804, 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 { 55946, 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 { "10165383 225 18040998436269001040", "10190206 1 18268414914498976223", "10369192 42 18410572877345769413", "10670039 82 16487258725775265321", "10674148 151 18335419076672048024", "107951 10 18260550047822526410", "10930396 42 9727060964388345958", "11135609 99 12108090897828828057", "11488393 25 17985841332414707783", "12895836 83 18130781304228457738", "13544653 18 8862943917634805823", "14257110 125 18410854356749263461", "1454969 45 18271516577472678151", "14790565 3 18334013908373627637", "14933364 13 18410293609755550677", "15064986 266 18189060966221295062", "15183329 4 17418097606911182928", "15357212 105 17606701372447863132", "15849732 13 18113621196484860428", "15927050 60 18334010614160397786", "15961568 22 18334858277991470069", "16992610 120 18115323236764261876", "17980427 23 16371018454991419647", "18681886 176 18272643580590477881", "19611394 137 18116726295253161915", "20567600 254 18260824895653759957", "21033648 29 18199176464607173048", "21756936 100 18334287716738223826", "22224240 67 18040715870734490361", "23559900 14 17631724002443358056", "244849 19 18192458344718037347", "249057 3 18410576210957971196", "2838139 119 18342171193587068589", "335352 9 18272089409861296556", "3411729 13 18338516331522051279", "3610482 184 18042696172901982316", "4073 2 18114747161427615920", "4340502 62 17968097495184927259", "4461854 278 18129110095029188855", "469060 322 14708037938185559690", "5758199 1 18333733503128181761", "59755656 215 18201160962097583613", "59755656 520 17894625989491987786", "6669772 16 18411984620237812806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54398, 10, -2 }, { 1895, 10, -2 }, { 312, 10, -2 }, { 118, 10, -2 }, { 279, 10, -2 }, { 194, 10, -2 }, { -3, 10, -2 }, { -1513, 10, -2 }, { 107, 10, -2 }, { -46, 10, -2 }, { -7, 10, -2 }, { -3, 10, -2 }, { 121, 10, -2 }, { -6, 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 { 1160097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2994, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 26, 49, 23, 44, 34, 33, 2, 48, 22, 38, 9, 8, 24, 39, 32, 27, 19, 47, 41, 20, 29, 45, 42, 16, 12, 46, 35, 36, 5, 37, 40, 10, 18, 11, 6, 30, 15, 7, 17, 43, 3, 25, 31, 4, 13, 14, 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 { "39", "1 -0.43", "10 0.34", "11 0.34", "12 0.66", "13 0.66", "14 0.09", "15 0.63", "16 0.63", "17 0.09", "18 -0.14", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.14", "29 0.28", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "43 0.5", "44 0.5", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.36" } }, { 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 { 1, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 3 5 12 anion", "3 4 6 13 anion", "6 14 18 19 20 21 22 rings", "6 17 23 24 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }