PC-Compounds ::= { { id { id cid 53377399 }, 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 }, element { s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 19, 21, 10, 17, 20, 44, 20, 22, 19, 21, 43, 21, 22, 45, 10, 13, 14, 15, 11, 29, 12, 30, 31, 16, 18, 32, 33, 34, 35, 36, 37, 38, 39, 40, 17, 41, 42, 19, 20, 23, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 9, bottom 11, below 29, parity any, 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 }, conformers { { x { { 1094, 10, -3 }, { -17267, 10, -4 }, { 50198, 10, -4 }, { 1858, 10, -3 }, { -1278, 10, -4 }, { -32106, 10, -4 }, { -10078, 10, -4 }, { -33274, 10, -4 }, { 64018, 10, -4 }, { 50552, 10, -4 }, { 38965, 10, -4 }, { 26226, 10, -4 }, { 65098, 10, -4 }, { 75407, 10, -4 }, { 65493, 10, -4 }, { 26482, 10, -4 }, { 38936, 10, -4 }, { 12907, 10, -4 }, { 3597, 10, -4 }, { 9201, 10, -4 }, { -19872, 10, -4 }, { -386, 10, -2 }, { -53426, 10, -4 }, { -59885, 10, -4 }, { -60895, 10, -4 }, { -73813, 10, -4 }, { -74822, 10, -4 }, { -81282, 10, -4 }, { 49501, 10, -4 }, { 40364, 10, -4 }, { 37976, 10, -4 }, { 6323, 10, -3 }, { 58083, 10, -4 }, { 75143, 10, -4 }, { 74437, 10, -4 }, { 75523, 10, -4 }, { 85187, 10, -4 }, { 63246, 10, -4 }, { 59275, 10, -4 }, { 75827, 10, -4 }, { 40416, 10, -4 }, { 38739, 10, -4 }, { -13816, 10, -4 }, { 15882, 10, -4 }, { -39818, 10, -4 }, { -5425, 10, -3 }, { -56322, 10, -4 }, { -78844, 10, -4 }, { -80642, 10, -4 }, { -92125, 10, -4 } }, y { { 20427, 10, -4 }, { 30518, 10, -4 }, { 14161, 10, -4 }, { -24003, 10, -4 }, { -23677, 10, -4 }, { -1139, 10, -3 }, { 5372, 10, -4 }, { 10685, 10, -4 }, { -5422, 10, -4 }, { 359, 10, -4 }, { -7303, 10, -4 }, { 31, 10, -3 }, { -20054, 10, -4 }, { 2736, 10, -4 }, { -4935, 10, -4 }, { 13662, 10, -4 }, { 21375, 10, -4 }, { -4415, 10, -4 }, { 551, 10, -3 }, { -17839, 10, -4 }, { 14965, 10, -4 }, { -1654, 10, -4 }, { -2464, 10, -4 }, { -11293, 10, -4 }, { 5598, 10, -4 }, { -12062, 10, -4 }, { 4831, 10, -4 }, { -3999, 10, -4 }, { 13, 10, -4 }, { -8367, 10, -4 }, { -17261, 10, -4 }, { -20918, 10, -4 }, { -26648, 10, -4 }, { -24007, 10, -4 }, { 2968, 10, -4 }, { 13086, 10, -4 }, { -1619, 10, -4 }, { 4967, 10, -4 }, { -12324, 10, -4 }, { -7267, 10, -4 }, { 22755, 10, -4 }, { 312, 10, -2 }, { -4077, 10, -4 }, { -33123, 10, -4 }, { 18059, 10, -4 }, { -17629, 10, -4 }, { 12321, 10, -4 }, { -18933, 10, -4 }, { 11038, 10, -4 }, { -461, 10, -3 } }, z { { -4959, 10, -4 }, { 9363, 10, -4 }, { -1159, 10, -4 }, { 12991, 10, -4 }, { 1936, 10, -4 }, { -5051, 10, -4 }, { -182, 10, -4 }, { 2728, 10, -4 }, { -1178, 10, -4 }, { -5282, 10, -4 }, { 141, 10, -3 }, { -276, 10, -4 }, { -5854, 10, -4 }, { -7572, 10, -4 }, { 14143, 10, -4 }, { -3735, 10, -4 }, { -6525, 10, -4 }, { 1486, 10, -4 }, { -755, 10, -4 }, { 5197, 10, -4 }, { 3618, 10, -4 }, { -135, 10, -3 }, { -1434, 10, -4 }, { -10088, 10, -4 }, { 7155, 10, -4 }, { -10153, 10, -4 }, { 709, 10, -3 }, { -1564, 10, -4 }, { -16222, 10, -4 }, { 122, 10, -2 }, { -3028, 10, -4 }, { -16617, 10, -4 }, { -643, 10, -4 }, { -3934, 10, -4 }, { -18486, 10, -4 }, { -3984, 10, -4 }, { -522, 10, -3 }, { 18244, 10, -4 }, { 19287, 10, -4 }, { 17005, 10, -4 }, { -17291, 10, -4 }, { -1712, 10, -4 }, { -624, 10, -4 }, { 15398, 10, -4 }, { 5146, 10, -4 }, { -16887, 10, -4 }, { 14349, 10, -4 }, { -16894, 10, -4 }, { 13842, 10, -4 }, { -16, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E797700000001" }, { 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 { 986967, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61049, 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 { "10050765 1 18052823546260054503", "10299344 5 18343585148887740983", "11135926 11 18409724042032908647", "11315181 36 7853575704730781213", "11524674 6 15626222433899530549", "11578080 2 12541566802542073966", "11719270 70 18334853909481903834", "11991303 11 17023195971165857034", "12166972 35 18186804694466518676", "12236239 1 18272934938191672517", "12516196 113 18202281425156272881", "12838862 33 18337936948971040409", "13533116 47 18413389856649281688", "13692114 37 18270954751967998002", "13862211 1 18334011654121672658", "14068700 675 18343585148545817729", "14251764 18 18341895198983099358", "14394314 77 18341899550635050273", "15131766 46 15432313779186035878", "15183329 4 18408886247698571711", "15419008 47 16370999724406908557", "16993438 75 17825113851289478083", "18681886 176 18413101779600793280", "20028762 73 18343302557019619270", "21150785 3 16008752420322637108", "21267235 1 18411142419852183445", "21792934 111 18130781261928346297", "22311459 1 18408322185628117682", "23035841 295 18343584049391963421", "23522609 53 18055947435311349209", "23559900 14 18189895499673420201", "23569917 315 18335703780985137418", "23569943 247 17695923133506830558", "3004659 81 18334290985493192001", "3178227 256 18186527608987698936", "335352 9 18335704970442086526", "34797466 226 17132116858158604436", "350125 39 18409729534673483736", "397830 11 14619931855649514687", "4073 2 17968100888673282587", "4325135 7 18411982460063558141", "484989 97 18116723004828639259", "5283156 175 18343303656520281437", "58260988 393 15698008396777844058", "59755656 215 18186519882420998602", "59755656 520 17676482887026587915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55049, 10, -2 }, { 2283, 10, -2 }, { 242, 10, -2 }, { 98, 10, -2 }, { 1632, 10, -2 }, { 67, 10, -2 }, { -12, 10, -2 }, { -675, 10, -2 }, { 237, 10, -2 }, { -8, 10, -1 }, { -27, 10, -2 }, { -18, 10, -2 }, { -9, 10, -2 }, { -165, 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 { 1153131, 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 { 3134, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 3, 4, 9, 10, 2, 11, 12, 13, 6, 5, 14, 7 } } } } }, 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 { "32", "1 -0.08", "10 0.28", "11 0.18", "12 -0.18", "16 -0.14", "17 0.46", "18 -0.09", "19 0.1", "2 -0.38", "20 0.81", "21 0.5", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.56", "4 -0.65", "43 0.37", "44 0.5", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.49", "8 -0.49" } }, { 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 { 78, 10, -1 } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 4 5 20 anion", "4 9 13 14 15 hydrophobe", "5 1 12 16 18 19 rings", "6 23 24 25 26 27 28 rings", "6 3 10 11 12 16 17 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }