PC-Compounds ::= { { id { id cid 69668453 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 13, 13, 14, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 19, 15, 20, 12, 16, 17, 9, 12, 11, 12, 11, 27, 28, 16, 30, 31, 9, 10, 11, 13, 14, 22, 15, 23, 15, 18, 24, 25, 26, 21, 29, 32, 33, 34, 38, 39, 40, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 3, lbottom 7, right 18, rtop 21, rbottom 29, parity any, type planar } }, 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 }, conformers { { x { { -45598, 10, -4 }, { -33642, 10, -4 }, { 30682, 10, -4 }, { 9472, 10, -4 }, { 11868, 10, -4 }, { -7067, 10, -4 }, { 32211, 10, -4 }, { -10084, 10, -4 }, { -3911, 10, -4 }, { -24087, 10, -4 }, { -1561, 10, -4 }, { 16634, 10, -4 }, { -12115, 10, -4 }, { -32044, 10, -4 }, { -26048, 10, -4 }, { 37557, 10, -4 }, { 38252, 10, -4 }, { 49312, 10, -4 }, { -5092, 10, -3 }, { -36987, 10, -4 }, { 58077, 10, -4 }, { -28417, 10, -4 }, { -7593, 10, -4 }, { 35468, 10, -4 }, { 36304, 10, -4 }, { 49068, 10, -4 }, { -1553, 10, -3 }, { -33, 10, -3 }, { 53132, 10, -4 }, { 36833, 10, -4 }, { 23578, 10, -4 }, { -48047, 10, -4 }, { -48376, 10, -4 }, { -6183, 10, -3 }, { 68131, 10, -4 }, { 54551, 10, -4 }, { 58853, 10, -4 }, { -43105, 10, -4 }, { -42762, 10, -4 }, { -27931, 10, -4 } }, y { { 642, 10, -4 }, { -2405, 10, -3 }, { 5988, 10, -4 }, { -3979, 10, -4 }, { 19678, 10, -4 }, { 3338, 10, -3 }, { -14008, 10, -4 }, { 9637, 10, -4 }, { -2783, 10, -4 }, { 10768, 10, -4 }, { 20521, 10, -4 }, { 7314, 10, -4 }, { -13911, 10, -4 }, { -516, 10, -4 }, { -12868, 10, -4 }, { -5901, 10, -4 }, { 18058, 10, -4 }, { -9166, 10, -4 }, { 1368, 10, -3 }, { -31464, 10, -4 }, { -21021, 10, -4 }, { 20515, 10, -4 }, { -23664, 10, -4 }, { 26656, 10, -4 }, { 20494, 10, -4 }, { 16964, 10, -4 }, { 35939, 10, -4 }, { 40815, 10, -4 }, { -2859, 10, -4 }, { -22497, 10, -4 }, { -11221, 10, -4 }, { 1754, 10, -3 }, { 20577, 10, -4 }, { 12731, 10, -4 }, { -17603, 10, -4 }, { -2749, 10, -3 }, { -2708, 10, -3 }, { -40019, 10, -4 }, { -25289, 10, -4 }, { -35178, 10, -4 } }, z { { -665, 10, -4 }, { -5053, 10, -4 }, { -1428, 10, -4 }, { -2619, 10, -4 }, { 1289, 10, -4 }, { 3994, 10, -4 }, { 12291, 10, -4 }, { 82, 10, -4 }, { -213, 10, -3 }, { 573, 10, -4 }, { 1719, 10, -4 }, { -884, 10, -4 }, { -3816, 10, -4 }, { -1144, 10, -4 }, { -334, 10, -3 }, { 2478, 10, -4 }, { -5309, 10, -4 }, { -3473, 10, -4 }, { 1632, 10, -4 }, { 6663, 10, -4 }, { -862, 10, -4 }, { 2424, 10, -4 }, { -5553, 10, -4 }, { 898, 10, -4 }, { -1581, 10, -3 }, { -4015, 10, -4 }, { -935, 10, -4 }, { 544, 10, -3 }, { -1148, 10, -3 }, { 15229, 10, -4 }, { 16779, 10, -4 }, { 11472, 10, -4 }, { -6489, 10, -4 }, { 1671, 10, -4 }, { 18, 10, -2 }, { 7191, 10, -4 }, { -9944, 10, -4 }, { 3674, 10, -4 }, { 13616, 10, -4 }, { 11565, 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 "04270E6500000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1077706, 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 { 45707, 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 { "10062212 137 18341608256850903951", "10616163 171 18411982434115010294", "12236239 1 18113623348331585886", "12553582 1 18336814312896678954", "12555020 224 18410562977857374631", "12788726 201 18191303784551619832", "13140716 1 18413388756435676857", "13167823 11 18335983159362886838", "13760787 19 18334017219724107084", "13862211 1 18342454825080194079", "14790565 3 18267592308298431177", "15042514 8 18411141320735967147", "15099037 51 18411416181589857061", "15196674 1 18411419552664261710", "15442244 35 18340486785097508781", "17492 89 18266741470401656591", "17804303 29 18343019990756906361", "18186145 218 17676761050334878686", "19141452 34 18273494563592474015", "20281475 54 18337109067769772508", "21267235 1 18410300181065660298", "221490 88 18192435387921654403", "22950370 63 18337961180844370954", "2297311 6 18272095942347973254", "23366157 5 17972593557097577613", "23402539 116 18130780123508337373", "23557571 272 17916306044041584980", "23559900 14 18413384346079523528", "3004659 81 18260828189930371870", "335352 9 18411981326118618549", "34934 24 18270114746722334756", "350125 39 18338800005548962924", "4214541 1 18410292510185309615", "5104073 3 18341895233374551874", "5486654 36 18261401091392077419", "559249 180 18118118066035192410", "59755656 215 18268432326190801478", "633830 44 17168144567580067240", "67856867 119 18335980978374276740", "7970288 3 18340483469415405486", "9709674 26 18262521527947460386", "9981440 41 17400075769587598568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39553, 10, -2 }, { 1072, 10, -2 }, { 311, 10, -2 }, { 73, 10, -2 }, { 649, 10, -2 }, { 18, 10, -2 }, { -7, 10, -2 }, { 53, 10, -1 }, { 4, 10, -2 }, { -137, 10, -2 }, { -39, 10, -2 }, { 14, 10, -2 }, { 15, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 838581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2202, 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 { 7, 34, 30, 19, 42, 22, 9, 29, 21, 44, 32, 1, 28, 10, 36, 40, 15, 39, 2, 46, 47, 4, 37, 25, 14, 12, 27, 33, 43, 5, 24, 31, 41, 13, 8, 20, 18, 38, 3, 45, 16, 23, 11, 17, 26, 6, 49, 48, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "10 -0.15", "11 0.41", "12 0.72", "13 -0.15", "14 0.08", "15 0.08", "16 0.2", "17 0.37", "18 -0.29", "19 0.28", "2 -0.36", "20 0.28", "21 0.14", "22 0.15", "23 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.57", "30 0.4", "31 0.4", "4 -0.62", "5 -0.62", "6 -0.9", "7 -0.9", "9 0.31" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 6 donor", "1 7 cation", "1 7 donor", "4 3 4 5 12 cation", "6 4 5 8 9 11 12 rings", "6 8 9 10 13 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }