PC-Compounds ::= { { id { id cid 11440648 }, 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, 60, 61 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 56, 15, 23, 24, 24, 25, 5, 8, 9, 30, 6, 11, 31, 7, 12, 32, 10, 15, 17, 13, 14, 18, 10, 33, 34, 35, 36, 16, 37, 38, 19, 39, 40, 16, 20, 21, 41, 42, 19, 43, 44, 45, 46, 47, 48, 49, 50, 22, 51, 52, 22, 53, 54, 55, 25, 26, 57, 27, 28, 58, 29, 59, 29, 60, 61 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 30, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 15, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 14, bottom 13, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 21, bottom 20, below 55, parity counterclockwise, 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, 60, 61 }, conformers { { x { { 77872, 10, -4 }, { -33747, 10, -4 }, { -48156, 10, -4 }, { 21069, 10, -4 }, { 15547, 10, -4 }, { 536, 10, -4 }, { -776, 10, -3 }, { 36455, 10, -4 }, { 12332, 10, -4 }, { -2834, 10, -4 }, { 23065, 10, -4 }, { -6988, 10, -4 }, { 44046, 10, -4 }, { 4211, 10, -3 }, { -21827, 10, -4 }, { 37858, 10, -4 }, { -593, 10, -3 }, { 38772, 10, -4 }, { -2101, 10, -3 }, { 59115, 10, -4 }, { 57358, 10, -4 }, { 63722, 10, -4 }, { -4519, 10, -3 }, { -36169, 10, -4 }, { -53932, 10, -4 }, { -48399, 10, -4 }, { -66676, 10, -4 }, { -61124, 10, -4 }, { -70114, 10, -4 }, { 20162, 10, -4 }, { 17182, 10, -4 }, { -376, 10, -4 }, { 14106, 10, -4 }, { 15243, 10, -4 }, { -5141, 10, -4 }, { -8118, 10, -4 }, { 21086, 10, -4 }, { 19395, 10, -4 }, { -511, 10, -3 }, { -4875, 10, -4 }, { 38792, 10, -4 }, { 38071, 10, -4 }, { 43758, 10, -4 }, { -9354, 10, -4 }, { -11588, 10, -4 }, { 4479, 10, -4 }, { 34011, 10, -4 }, { 34865, 10, -4 }, { 49402, 10, -4 }, { -29332, 10, -4 }, { 63522, 10, -4 }, { 63219, 10, -4 }, { 61045, 10, -4 }, { 60539, 10, -4 }, { 61244, 10, -4 }, { 80166, 10, -4 }, { -28923, 10, -4 }, { -41531, 10, -4 }, { -73732, 10, -4 }, { -64034, 10, -4 }, { -79926, 10, -4 } }, y { { -3625, 10, -4 }, { -3252, 10, -4 }, { -20348, 10, -4 }, { -306, 10, -3 }, { 9297, 10, -4 }, { 10536, 10, -4 }, { -1788, 10, -4 }, { -5235, 10, -4 }, { -15717, 10, -4 }, { -13314, 10, -4 }, { 21952, 10, -4 }, { 22585, 10, -4 }, { 8091, 10, -4 }, { -14954, 10, -4 }, { 4133, 10, -4 }, { 20029, 10, -4 }, { -5194, 10, -4 }, { -11272, 10, -4 }, { 17611, 10, -4 }, { 7403, 10, -4 }, { -159, 10, -2 }, { -2141, 10, -4 }, { 741, 10, -4 }, { -16004, 10, -4 }, { -10041, 10, -4 }, { 12588, 10, -4 }, { -9125, 10, -4 }, { 13327, 10, -4 }, { 2676, 10, -4 }, { -606, 10, -4 }, { 8069, 10, -4 }, { 11258, 10, -4 }, { -20109, 10, -4 }, { -23364, 10, -4 }, { -11176, 10, -4 }, { -22601, 10, -4 }, { 29977, 10, -4 }, { 2545, 10, -3 }, { 31521, 10, -4 }, { 24756, 10, -4 }, { -1172, 10, -3 }, { -25043, 10, -4 }, { 2913, 10, -3 }, { 2906, 10, -4 }, { -14147, 10, -4 }, { -7194, 10, -4 }, { -5288, 10, -4 }, { -21473, 10, -4 }, { -11914, 10, -4 }, { 24485, 10, -4 }, { 17284, 10, -4 }, { 4273, 10, -4 }, { -20776, 10, -4 }, { -22396, 10, -4 }, { 1984, 10, -4 }, { -7204, 10, -4 }, { -21705, 10, -4 }, { 20859, 10, -4 }, { -17347, 10, -4 }, { 22333, 10, -4 }, { 3539, 10, -4 } }, z { { -10977, 10, -4 }, { 395, 10, -3 }, { 54, 10, -2 }, { -181, 10, -3 }, { 583, 10, -3 }, { 307, 10, -3 }, { 7702, 10, -4 }, { 1063, 10, -4 }, { 169, 10, -4 }, { -1306, 10, -4 }, { 1434, 10, -4 }, { 8445, 10, -4 }, { 308, 10, -4 }, { -9718, 10, -4 }, { 5754, 10, -4 }, { 34, 10, -3 }, { 22697, 10, -4 }, { 15123, 10, -4 }, { 6586, 10, -4 }, { -589, 10, -4 }, { -9956, 10, -4 }, { -11572, 10, -4 }, { -2712, 10, -4 }, { 8588, 10, -4 }, { -165, 10, -3 }, { -9347, 10, -4 }, { -75, 10, -2 }, { -15108, 10, -4 }, { -14213, 10, -4 }, { -12521, 10, -4 }, { 16592, 10, -4 }, { -7938, 10, -4 }, { 10026, 10, -4 }, { -7124, 10, -4 }, { -11824, 10, -4 }, { 1138, 10, -4 }, { 8642, 10, -4 }, { -8296, 10, -4 }, { 2421, 10, -4 }, { 18955, 10, -4 }, { -1968, 10, -3 }, { -8253, 10, -4 }, { -437, 10, -4 }, { 29239, 10, -4 }, { 25446, 10, -4 }, { 25367, 10, -4 }, { 22958, 10, -4 }, { 15843, 10, -4 }, { 17677, 10, -4 }, { 659, 10, -3 }, { -2444, 10, -4 }, { 9096, 10, -4 }, { -847, 10, -4 }, { -18204, 10, -4 }, { -21423, 10, -4 }, { -223, 10, -3 }, { 14211, 10, -4 }, { -10545, 10, -4 }, { -6864, 10, -4 }, { -20462, 10, -4 }, { -18812, 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 "00AE920800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 916533, 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 { 4588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10076449 9 17060346211006541548", "10693767 8 18200871773645082774", "10835480 77 18337947999664216217", "11089746 13 14129063650998510542", "11135926 11 18342742884300369823", "11456790 92 11170185502367405452", "11488393 25 16843621378696695686", "11578080 2 13191209945068172892", "11719270 70 18412256217137811074", "11796584 16 18333728043892432843", "11963148 33 18202557393352765702", "12011746 2 18335424565007080276", "12166972 35 18187369864854410109", "12236239 1 17275109435306890761", "12516196 113 17917706920523640129", "12788726 201 18341330002798823081", "12838862 33 18342165692831019572", "13533116 47 17561084735270763768", "13668630 136 17989205962501514839", "13690498 29 18262516022432824831", "13782708 43 16773519867615712102", "13914758 101 17313098614809281224", "14251764 18 11963397353350309307", "14840074 17 17418092126685582743", "14849402 71 11675177967872988679", "14856354 85 14117515476156373629", "14931854 50 18261121742724708758", "15082195 135 18262527017000717116", "15131766 46 16953393575447143076", "15183329 4 18261106349218892097", "15475509 35 13541923269710060716", "17349148 13 17203620297423159610", "18222031 100 18131066026453677994", "18681886 176 18343862234408011784", "200 152 17846499227372494057", "20028762 73 17917711288453133326", "20105231 36 18041284348875811811", "21033650 10 17531246124228800509", "21236236 1 18130794412996581921", "21267235 1 18342748437159839930", "21279426 13 18408601474608737049", "21424621 283 16153704276691684213", "21637258 2 16056595448064565881", "21756936 100 14273456977351955313", "21792961 116 18333736805942188635", "22061861 79 18343298180521407813", "22122407 14 13118286928242334551", "221357 26 18342176657255051624", "22393880 68 18334289898892963539", "22956985 138 16198209148518945292", "23522609 53 15122405387903270978", "23559900 14 18410290341269400145", "23569914 152 17477191735735637175", "23576562 1 17896894346620539766", "2838139 119 14779266427430975839", "29717793 49 18131072627771185836", "3004659 81 18408038520049294000", "3009799 131 18334293166982942597", "3633792 109 18273215292076599464", "4073 2 17676770980156881739", "4098825 35 17095515142034128438", "474113 269 18115297857998428842", "484989 97 18339086011230724970", "504843 32 14129350619322971857", "5283173 99 18260541200353355285", "5385378 56 11025785471243404257", "59755656 215 18333729100316912446", "9953998 17 10015865393041928373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58098, 10, -2 }, { 1829, 10, -2 }, { 211, 10, -2 }, { 135, 10, -2 }, { 235, 10, -2 }, { 46, 10, -2 }, { -21, 10, -2 }, { -303, 10, -2 }, { 996, 10, -2 }, { -9, 10, -2 }, { -16, 10, -2 }, { 29, 10, -2 }, { -15, 10, -2 }, { 121, 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 { 1285547, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3109, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 20, 29, 3, 21, 13, 5, 25, 11, 2, 18, 22, 8, 19, 24, 7, 23, 6, 17, 4, 14, 10, 9, 27, 28, 12, 16, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "11 0.14", "12 0.14", "13 -0.28", "15 -0.17", "16 -0.29", "19 -0.29", "2 0.33", "20 0.14", "22 0.28", "23 -0.15", "24 0.04", "25 0.23", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "43 0.15", "50 0.15", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "7 0.14", "8 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 { 26, 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 { "9", "1 1 acceptor", "1 1 donor", "3 2 3 24 cation", "5 2 3 23 24 25 rings", "5 6 7 12 15 19 rings", "6 23 25 26 27 28 29 rings", "6 4 5 6 7 9 10 rings", "6 4 5 8 11 13 16 rings", "6 8 13 14 20 21 22 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 3, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }