PC-Compounds ::= { { id { id cid 71199197 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 10, 12, 7, 4, 5, 6, 17, 7, 18, 19, 20, 21, 22, 23, 24, 25, 8, 9, 11, 10, 26, 14, 15, 27, 13, 28, 29, 16, 30, 31, 15, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, 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, 36 }, conformers { { x { { 29328, 10, -4 }, { -28815, 10, -4 }, { -35001, 10, -4 }, { -20907, 10, -4 }, { -36098, 10, -4 }, { -38465, 10, -4 }, { -19453, 10, -4 }, { -6248, 10, -4 }, { 5503, 10, -4 }, { 1786, 10, -3 }, { -5641, 10, -4 }, { 28579, 10, -4 }, { 42128, 10, -4 }, { 18467, 10, -4 }, { 6716, 10, -4 }, { 42048, 10, -4 }, { -42314, 10, -4 }, { -18457, 10, -4 }, { -13685, 10, -4 }, { -33843, 10, -4 }, { -46226, 10, -4 }, { -29112, 10, -4 }, { -38798, 10, -4 }, { -48333, 10, -4 }, { -31175, 10, -4 }, { 4919, 10, -4 }, { -14691, 10, -4 }, { 25895, 10, -4 }, { 2115, 10, -3 }, { 45001, 10, -4 }, { 4979, 10, -3 }, { 28064, 10, -4 }, { 719, 10, -3 }, { 39545, 10, -4 }, { 34752, 10, -4 }, { 51913, 10, -4 } }, y { { -2908, 10, -4 }, { -1254, 10, -3 }, { 14482, 10, -4 }, { 9934, 10, -4 }, { 2975, 10, -3 }, { 8809, 10, -4 }, { -5206, 10, -4 }, { -11306, 10, -4 }, { -4164, 10, -4 }, { -9874, 10, -4 }, { -24159, 10, -4 }, { 11311, 10, -4 }, { 16675, 10, -4 }, { -22728, 10, -4 }, { -2987, 10, -3 }, { 31795, 10, -4 }, { 10652, 10, -4 }, { 14039, 10, -4 }, { 13905, 10, -4 }, { 33957, 10, -4 }, { 32881, 10, -4 }, { 34106, 10, -4 }, { -2125, 10, -4 }, { 12313, 10, -4 }, { 11965, 10, -4 }, { 5629, 10, -4 }, { -29855, 10, -4 }, { 15395, 10, -4 }, { 14477, 10, -4 }, { 12106, 10, -4 }, { 13619, 10, -4 }, { -27226, 10, -4 }, { -39873, 10, -4 }, { 36571, 10, -4 }, { 35033, 10, -4 }, { 35377, 10, -4 } }, z { { -3599, 10, -4 }, { -8354, 10, -4 }, { -22, 10, -3 }, { -4398, 10, -4 }, { 63, 10, -4 }, { 13563, 10, -4 }, { -5266, 10, -4 }, { -2016, 10, -4 }, { -4361, 10, -4 }, { -1317, 10, -4 }, { 3371, 10, -4 }, { -2672, 10, -4 }, { 1686, 10, -4 }, { 4071, 10, -4 }, { 6413, 10, -4 }, { 3037, 10, -4 }, { -7448, 10, -4 }, { -14265, 10, -4 }, { 2833, 10, -4 }, { -9792, 10, -4 }, { 281, 10, -3 }, { 7287, 10, -4 }, { 13546, 10, -4 }, { 16787, 10, -4 }, { 21108, 10, -4 }, { -901, 10, -3 }, { 5311, 10, -4 }, { -12485, 10, -4 }, { 4766, 10, -4 }, { 11234, 10, -4 }, { -5539, 10, -4 }, { 6466, 10, -4 }, { 10618, 10, -4 }, { -649, 10, -3 }, { 10528, 10, -4 }, { 6141, 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 "043E69DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 38335, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25372, 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 { "10382601 240 17968656021659429416", "12173636 292 18193836166220867942", "122479 349 18340487889062236092", "12293681 160 17760337265535476471", "12346645 44 18409727382694246063", "12390115 104 18268167511508159104", "13140716 1 18262234421894058818", "13464514 151 18341057345959689238", "13965767 371 18040986307397778700", "14123255 52 18410293601197050264", "14251764 75 18270975548268535865", "14787075 74 18272091651622955489", "15534591 1 18343301504393669126", "1741750 31 18338234989652410066", "18186145 218 18271249326425441998", "19765921 60 18343018895555960050", "201361 129 18337391522004366234", "20398071 114 18126555945632020048", "20510252 161 18049724315202959442", "20621476 13 18047741612001758213", "20671657 1 18266743471803097567", "21041028 32 17181931051965769538", "21401589 2 18199188567176296832", "21524375 3 18339353171434755422", "21665062 11 17762343509114544105", "21864079 5 18411134706069905181", "22182937 141 18196943377238009024", "22854114 111 18191308178287293151", "23558518 356 18261397809704954742", "27216 239 18261959660135763857", "3071541 12 18338232657490982262", "474 4 18409442557663981176", "49207404 50 18114762442330547785", "526903 126 18341894142400415841", "57003041 12 18408890654619802267", "59124914 9 18411139091811984144", "5939293 188 17834954174628267542", "633830 44 18342174462362915350", "7364860 26 18194964041649532470", "7808743 9 18193278718289981152", "8199 26 18412262852371380588", "84936 182 18341887472616697264", "9981440 41 18265604554304139930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 786, 10, -2 }, { 389, 10, -2 }, { 87, 10, -2 }, { 109, 10, -2 }, { 62, 10, -2 }, { 13, 10, -2 }, { 911, 10, -2 }, { 97, 10, -2 }, { 174, 10, -2 }, { 72, 10, -2 }, { -5, 10, -1 }, { -3, 10, -2 }, { -21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 636075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1878, 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, 128, 32, 27, 118, 5, 50, 67, 123, 89, 7, 65, 91, 51, 95, 121, 34, 130, 122, 23, 68, 109, 97, 85, 25, 129, 124, 61, 13, 20, 63, 101, 117, 30, 77, 79, 26, 58, 103, 131, 126, 14, 82, 94, 78, 110, 73, 127, 132, 4, 125, 52, 38, 111, 54, 47, 104, 115, 3, 74, 22, 92, 11, 75, 35, 69, 28, 107, 98, 120, 9, 90, 70, 46, 40, 2, 84, 12, 45, 56, 96, 19, 60, 88, 72, 116, 55, 29, 53, 39, 76, 48, 99, 6, 114, 86, 105, 15, 108, 17, 10, 59, 37, 102, 16, 42, 21, 33, 66, 43, 18, 81, 49, 71, 112, 57, 64, 24, 119, 106, 83, 41, 113, 80, 31, 93, 62, 36, 44, 87, 100, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "15", "1 -0.36", "10 0.08", "11 -0.15", "12 0.28", "14 -0.15", "15 -0.15", "2 -0.57", "26 0.15", "27 0.15", "32 0.15", "33 0.15", "4 0.06", "7 0.42", "8 0.09", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "3 3 5 6 hydrophobe", "6 8 9 10 11 14 15 rings" } } }, count { heavy-atom 16, 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 2 } } }