PC-Compounds ::= { { id { id cid 70631365 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 14, 6, 14, 30, 13, 18, 5, 9, 10, 13, 20, 21, 11, 12, 8, 14, 22, 23, 15, 24, 25, 11, 26, 12, 27, 28, 29, 16, 31, 32, 33, 17, 34, 19, 35, 19, 36, 37 }, order { double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 34951, 10, -4 }, { 27933, 10, -4 }, { -36339, 10, -4 }, { -12658, 10, -4 }, { -27054, 10, -4 }, { 14271, 10, -4 }, { 50727, 10, -4 }, { 61323, 10, -4 }, { -6905, 10, -4 }, { -4946, 10, -4 }, { 656, 10, -3 }, { 8518, 10, -4 }, { -36118, 10, -4 }, { 37024, 10, -4 }, { 74878, 10, -4 }, { -43587, 10, -4 }, { -51814, 10, -4 }, { -44452, 10, -4 }, { -52312, 10, -4 }, { -28156, 10, -4 }, { -30582, 10, -4 }, { 49589, 10, -4 }, { 53984, 10, -4 }, { 62404, 10, -4 }, { 58035, 10, -4 }, { -12802, 10, -4 }, { -929, 10, -3 }, { 10917, 10, -4 }, { 13827, 10, -4 }, { 31328, 10, -4 }, { 78621, 10, -4 }, { 82173, 10, -4 }, { 74215, 10, -4 }, { -43123, 10, -4 }, { -57822, 10, -4 }, { -44477, 10, -4 }, { -58651, 10, -4 } }, y { { -11671, 10, -4 }, { 6849, 10, -4 }, { -10651, 10, -4 }, { 10525, 10, -4 }, { 11831, 10, -4 }, { 8083, 10, -4 }, { -394, 10, -4 }, { -10441, 10, -4 }, { 19517, 10, -4 }, { 311, 10, -4 }, { 18296, 10, -4 }, { -911, 10, -4 }, { 1935, 10, -4 }, { -2664, 10, -4 }, { -789, 10, -3 }, { 6131, 10, -4 }, { -319, 10, -3 }, { -19432, 10, -4 }, { -16236, 10, -4 }, { 10421, 10, -4 }, { 22074, 10, -4 }, { -875, 10, -4 }, { 9763, 10, -4 }, { -10048, 10, -4 }, { -2061, 10, -3 }, { 2751, 10, -3 }, { -6737, 10, -4 }, { 25367, 10, -4 }, { -9068, 10, -4 }, { 13783, 10, -4 }, { 2066, 10, -4 }, { -1528, 10, -3 }, { -8594, 10, -4 }, { 16325, 10, -4 }, { -295, 10, -4 }, { -29471, 10, -4 }, { -23668, 10, -4 } }, z { { 8654, 10, -4 }, { -3955, 10, -4 }, { 7961, 10, -4 }, { 6391, 10, -4 }, { 10069, 10, -4 }, { -472, 10, -4 }, { -5672, 10, -4 }, { -1194, 10, -4 }, { -2589, 10, -4 }, { 11937, 10, -4 }, { -602, 10, -3 }, { 8507, 10, -4 }, { 303, 10, -3 }, { 592, 10, -4 }, { -7637, 10, -4 }, { -7861, 10, -4 }, { -14087, 10, -4 }, { 1649, 10, -4 }, { -9303, 10, -4 }, { 2091, 10, -3 }, { 8266, 10, -4 }, { -16572, 10, -4 }, { -3106, 10, -4 }, { 9712, 10, -4 }, { -3653, 10, -4 }, { -7001, 10, -4 }, { 18978, 10, -4 }, { -13032, 10, -4 }, { 13207, 10, -4 }, { -10588, 10, -4 }, { -5051, 10, -4 }, { -418, 10, -3 }, { -1854, 10, -3 }, { -11538, 10, -4 }, { -22656, 10, -4 }, { 5765, 10, -4 }, { -14002, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BFC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456461, 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 { 30446, 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 { "10 15 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27 16702302351821586062", "15880784 105 17632295708985555394", "17780758 139 15339122351374867343", "17834072 8 17821727238745873159", "17870717 6 18335135406545029703", "18222031 100 18408599262859095168", "18769570 83 11818992980889768046", "18927931 339 17989212533854186021", "193927 3 18131080358727883143", "19784866 240 18412828018991767149", "200 152 18335139782367702553", "20281389 69 10809344451415760926", "20621476 66 8502651519856409126", "21054139 6 18408886235504974114", "21065199 12 11815355831312129253", "21150785 3 15791737433307464410", "21267235 1 18334861649708894107", "21623969 137 16200156461343276638", "21637258 2 17846491539175110876", "221490 88 17970915689937447721", "22224240 67 11959728279022803941", "22393880 68 17895181251712132451", "23198884 109 14923942340608949959", "23379529 103 17975137861902222579", "23402539 116 18335986389215119216", "23402655 69 17385718063262424373", "23559900 14 18339073912313289505", "25122255 55 18060147522135965182", "270888 7 11531019873775316031", "2838139 119 13479134609706182414", "2916195 48 10665233661127842798", "293599 30 7781517014384422836", "3004659 81 18187359952053572597", "3009799 131 17385439925696874956", "351380 3 18272087223158459735", "559249 180 18343302553272777629", "5718773 13 17488731428577053327", "636775 72 10665528352484769766", "7062679 117 18411140221034487298", "7062679 6 8502372243718402594", "7226269 152 11169912788396516846", "7495541 125 17060053774682759976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37518, 10, -2 }, { 1577, 10, -2 }, { 177, 10, -2 }, { 113, 10, -2 }, { 1972, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { -984, 10, -2 }, { -529, 10, -2 }, { -137, 10, -2 }, { -12, 10, -2 }, { -75, 10, -2 }, { -4, 10, -2 }, { -35, 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 { 785019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 41, 38, 18, 27, 36, 22, 15, 3, 16, 35, 31, 26, 32, 13, 21, 9, 40, 19, 17, 23, 37, 39, 11, 24, 8, 20, 7, 25, 12, 14, 4, 29, 30, 34, 6, 10, 28, 33, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.17", "14 0.57", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.55", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.14", "5 0.29", "6 0.12", "7 0.06", "9 -0.15" } }, { 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 { 6, 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 { "6", "1 1 acceptor", "1 15 hydrophobe", "1 2 donor", "1 3 acceptor", "6 3 13 16 17 18 19 rings", "6 4 6 9 10 11 12 rings" } } }, count { heavy-atom 19, 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 3 } } }