PC-Compounds ::= { { id { id cid 62998911 }, 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 }, element { s, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 3, 4, 5, 7, 10, 20, 8, 22, 12, 20, 9, 14, 11, 13, 16, 17, 11, 12, 23, 15, 15, 24, 18, 25, 26, 19, 27, 28, 29, 30, 19, 31, 32, 21, 33, 34, 35 }, order { double, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 25231, 10, -4 }, { -33458, 10, -4 }, { 23819, 10, -4 }, { 37263, 10, -4 }, { 11308, 10, -4 }, { -39225, 10, -4 }, { 23541, 10, -4 }, { -1514, 10, -4 }, { 24256, 10, -4 }, { -21792, 10, -4 }, { -9231, 10, -4 }, { -26666, 10, -4 }, { -6151, 10, -4 }, { 21471, 10, -4 }, { -18667, 10, -4 }, { 22902, 10, -4 }, { 26484, 10, -4 }, { 20117, 10, -4 }, { 20833, 10, -4 }, { -43706, 10, -4 }, { -56816, 10, -4 }, { 1243, 10, -3 }, { -5678, 10, -4 }, { -399, 10, -4 }, { 20859, 10, -4 }, { -22227, 10, -4 }, { 23428, 10, -4 }, { 2694, 10, -3 }, { 36078, 10, -4 }, { 18346, 10, -4 }, { 18501, 10, -4 }, { 19776, 10, -4 }, { -63088, 10, -4 }, { -55589, 10, -4 }, { -62185, 10, -4 } }, y { { 14737, 10, -4 }, { -9128, 10, -4 }, { 21158, 10, -4 }, { 16854, 10, -4 }, { 18215, 10, -4 }, { 1616, 10, -4 }, { -2674, 10, -4 }, { 14168, 10, -4 }, { -11731, 10, -4 }, { 1497, 10, -4 }, { 5314, 10, -4 }, { 6294, 10, -4 }, { 19075, 10, -4 }, { -7287, 10, -4 }, { 15231, 10, -4 }, { -25401, 10, -4 }, { -7123, 10, -4 }, { -20959, 10, -4 }, { -30016, 10, -4 }, { -6506, 10, -4 }, { -13336, 10, -4 }, { 18328, 10, -4 }, { 148, 10, -3 }, { 26224, 10, -4 }, { -513, 10, -4 }, { 19181, 10, -4 }, { -32608, 10, -4 }, { -15686, 10, -4 }, { -2012, 10, -4 }, { -89, 10, -3 }, { -24555, 10, -4 }, { -4066, 10, -3 }, { -10439, 10, -4 }, { -24215, 10, -4 }, { -10675, 10, -4 } }, z { { 94, 10, -4 }, { -14139, 10, -4 }, { 1303, 10, -3 }, { -7722, 10, -4 }, { -9432, 10, -4 }, { 8588, 10, -4 }, { 2793, 10, -4 }, { -4604, 10, -4 }, { -779, 10, -3 }, { -7191, 10, -4 }, { -12174, 10, -4 }, { 5004, 10, -4 }, { 7552, 10, -4 }, { 15794, 10, -4 }, { 12454, 10, -4 }, { -5375, 10, -4 }, { -21823, 10, -4 }, { 1821, 10, -3 }, { 7626, 10, -4 }, { -699, 10, -4 }, { -196, 10, -4 }, { -19642, 10, -4 }, { -21692, 10, -4 }, { 13357, 10, -4 }, { 24256, 10, -4 }, { 21927, 10, -4 }, { -13492, 10, -4 }, { -28669, 10, -4 }, { -22925, 10, -4 }, { -25512, 10, -4 }, { 2833, 10, -3 }, { 9508, 10, -4 }, { -8688, 10, -4 }, { -294, 10, -4 }, { 8968, 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 "03C1497F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456105, 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 { 35612, 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 { "11067466 332 18409440410639333944", "11578080 2 18042958792413640132", "11582403 64 15432598552170134596", "11796584 16 18339361968139811335", "12553582 1 18340204077190975303", "12596599 1 18126571111118571251", "12596602 18 17201374099012194083", "12616999 72 17458631141539052686", "12633257 1 15338823236545635159", "13083527 12 17896017902762112496", "13134695 92 10159712269799350824", "13224815 77 18272364265828926719", "13464513 79 18410575089448864542", "13533116 47 18413389848238506939", "13583140 156 18201143439106223989", "14508693 111 16195039497220509415", "14848160 33 18260816082344204995", "15183329 4 18342726418133781245", "15295992 7 12103845683027276581", "15375462 189 18271800263661154941", "15635459 17 18040716974177341955", "15664445 248 18187372072615527421", "17134984 74 18121201329053858543", "17818456 19 18126855902480453985", "18186145 218 12180130826407134999", "18981168 100 10879126103312393124", "20291156 8 18340206276324857491", "20442098 301 18130784521280340279", "20567600 347 18261113019361073210", "20645477 70 18261105283945605591", "20715895 44 8141547673664088575", "20775530 9 17832136126591087211", "21285901 2 17458610234350347767", "21421861 104 18413109455018470625", "21731516 1 18119529838685701378", "22149856 69 12035736384765972453", "2255824 54 18335709381125741996", "23184049 29 18194955249724558520", "23419403 2 14061162146831958184", "23559900 14 17417260822959920949", "23728640 28 16097953255789275522", "238 59 17822587061207711842", "25222932 49 18125438863825591287", "3060560 45 17822578338472259220", "33382 64 18115876364286063763", "33824 294 18334574689188488738", "3797600 57 17988357178058153786", "59682541 52 18044625713019833695", "7097593 13 18055639412686977219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41817, 10, -2 }, { 81, 10, -1 }, { 279, 10, -2 }, { 169, 10, -2 }, { 1045, 10, -2 }, { 71, 10, -2 }, { -12, 10, -2 }, { 318, 10, -2 }, { -27, 10, -2 }, { -24, 10, -1 }, { 63, 10, -2 }, { -91, 10, -2 }, { 32, 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 { 884582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 28, 35, 41, 19, 45, 25, 31, 47, 7, 23, 33, 48, 37, 14, 1, 26, 3, 13, 34, 15, 4, 18, 38, 20, 27, 44, 50, 6, 9, 32, 39, 36, 49, 42, 24, 5, 21, 29, 8, 43, 17, 30, 40, 16, 11, 22, 46, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.45", "10 0.04", "11 -0.15", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.2", "21 0.18", "22 0.42", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.65", "31 0.15", "32 0.15", "4 -0.65", "5 -0.76", "6 -0.57", "7 -0.01", "8 0.2", "9 -0.14" } }, { 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 { 3, 10, 0 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 6 10 12 20 rings", "6 7 9 14 16 18 19 rings", "6 8 10 11 12 13 15 rings" } } }, count { heavy-atom 21, 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 1 } } }