PC-Compounds ::= { { id { id cid 53299808 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 6, 7, 10, 11, 11, 13, 13, 9, 12, 22, 8, 14, 23, 10, 24, 25, 10, 13, 15, 16, 17, 18, 26, 27, 28, 29, 30, 31, 32, 33, 34, 19, 35, 20, 36, 21, 37, 21, 38 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 12, bottom 9, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 8, bottom 14, below 23, parity clockwise, 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 }, conformers { { x { { -54671, 10, -4 }, { -239, 10, -3 }, { 30946, 10, -4 }, { 20611, 10, -4 }, { 1734, 10, -4 }, { -2915, 10, -4 }, { 10526, 10, -4 }, { 20303, 10, -4 }, { 9258, 10, -4 }, { 19824, 10, -4 }, { 28959, 10, -4 }, { -15932, 10, -4 }, { 9986, 10, -4 }, { 9385, 10, -4 }, { 2317, 10, -3 }, { 42728, 10, -4 }, { -2778, 10, -3 }, { -16062, 10, -4 }, { -39756, 10, -4 }, { -28039, 10, -4 }, { -39886, 10, -4 }, { -3323, 10, -4 }, { 13706, 10, -4 }, { 17749, 10, -4 }, { 30443, 10, -4 }, { 2196, 10, -4 }, { 19039, 10, -4 }, { 566, 10, -3 }, { 29565, 10, -4 }, { 21939, 10, -4 }, { 13298, 10, -4 }, { 42147, 10, -4 }, { 49769, 10, -4 }, { 4695, 10, -3 }, { -27805, 10, -4 }, { -712, 10, -3 }, { -48912, 10, -4 }, { -28005, 10, -4 } }, y { { -15415, 10, -4 }, { 22988, 10, -4 }, { -1295, 10, -4 }, { -19242, 10, -4 }, { -15526, 10, -4 }, { 10444, 10, -4 }, { 29079, 10, -4 }, { 20256, 10, -4 }, { 1718, 10, -4 }, { 6147, 10, -4 }, { -15359, 10, -4 }, { 3929, 10, -4 }, { -11655, 10, -4 }, { 42895, 10, -4 }, { -21232, 10, -4 }, { -21437, 10, -4 }, { 7026, 10, -4 }, { -5156, 10, -4 }, { 1035, 10, -4 }, { -11148, 10, -4 }, { -8052, 10, -4 }, { 12709, 10, -4 }, { 30211, 10, -4 }, { 20114, 10, -4 }, { 24307, 10, -4 }, { 49014, 10, -4 }, { 48043, 10, -4 }, { 42253, 10, -4 }, { -18948, 10, -4 }, { -32086, 10, -4 }, { -17068, 10, -4 }, { -32304, 10, -4 }, { -191, 10, -2 }, { -17356, 10, -4 }, { 14102, 10, -4 }, { -7578, 10, -4 }, { 3549, 10, -4 }, { -18156, 10, -4 } }, z { { -9329, 10, -4 }, { 487, 10, -4 }, { -4893, 10, -4 }, { 7744, 10, -4 }, { 19516, 10, -4 }, { 7551, 10, -4 }, { 806, 10, -4 }, { -6983, 10, -4 }, { 5076, 10, -4 }, { -1917, 10, -4 }, { -336, 10, -3 }, { 3305, 10, -4 }, { 11327, 10, -4 }, { -5477, 10, -4 }, { -16272, 10, -4 }, { -697, 10, -4 }, { 9986, 10, -4 }, { -7277, 10, -4 }, { 6084, 10, -4 }, { -11179, 10, -4 }, { -4498, 10, -4 }, { 18291, 10, -4 }, { 11256, 10, -4 }, { -17652, 10, -4 }, { -6016, 10, -4 }, { 79, 10, -4 }, { -5542, 10, -4 }, { -15761, 10, -4 }, { -24866, 10, -4 }, { -1548, 10, -3 }, { -18474, 10, -4 }, { 541, 10, -4 }, { -8756, 10, -4 }, { 8563, 10, -4 }, { 18233, 10, -4 }, { -12914, 10, -4 }, { 11375, 10, -4 }, { -19488, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D4A6000000001" }, { 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 { 505642, 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 { 3555, 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 { "10906281 52 18263097646566328608", "11578080 2 18058710421515186032", "12400797 292 18340488970834883891", "12553582 1 18263924345665049451", "12730499 353 17974013039915203953", "12788726 201 17829046507231950280", "13009979 54 17846229834149258675", "13083527 12 18263064575402006504", "13149001 5 17969239969386409026", "13583140 156 18041857104139167665", "13911987 19 17968680279925049750", "14250199 8 18337955709335493785", "16945 1 18266465475808100760", "17492 54 18335713792362831038", "17818456 19 17773894012594561609", "1813 80 18341900640670006591", "18186145 218 17749391477188374899", "19141452 34 17914061888905612017", "19422 9 18271812332609037995", "20291156 8 18341332193232156279", "20361792 2 18339914927160168151", "20388580 30 18342454859271322151", "20600515 1 17773324430547145897", "20645477 70 18338508772569683543", "20671657 53 18410571760611696855", "21452121 99 16733838638607949906", "21524375 3 17614831242357746528", "21634736 98 18340769350689996567", "22112679 90 18198078992202769008", "221490 88 18263088884363390643", "2255824 54 18268432519248006164", "23402539 116 18264769861902009162", "23419403 2 14645197447149376088", "23557571 272 18055352440600643906", "23559900 14 18270671078378845355", "23598288 3 17467351123477470035", "23598291 2 18342466928319477441", "238 59 18192437587124309995", "25 1 18117844514819923396", "2838139 119 14346948402987943318", "3060560 45 17821999943489354395", "312423 11 18271534186548349979", "3323516 105 18115595979603214179", "34934 24 18047192951335413176", "352729 6 17759252086128956824", "465052 167 18200877387615568967", "474 4 18120933077463566289", "5262128 65 18341060661178692823", "6992083 37 17985284992309998953", "70251023 43 18408318896120862955", "7364860 26 18271803596134108401", "7970288 3 18339638932483781831", "81228 2 18049175366927351712", "84936 182 17912930770661828865", "9709674 26 18264487454991241827", "9981440 41 17475225181611267056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41056, 10, -2 }, { 756, 10, -2 }, { 355, 10, -2 }, { 127, 10, -2 }, { 831, 10, -2 }, { 376, 10, -2 }, { -15, 10, -2 }, { -564, 10, -2 }, { 192, 10, -2 }, { -344, 10, -2 }, { 85, 10, -2 }, { 11, 10, -2 }, { -54, 10, -2 }, { -82, 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 { 875937, 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 { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 2, 3 } } } } }, 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 { "22", "1 -0.18", "10 -0.06", "11 0.56", "12 -0.14", "13 0.71", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.18", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.43", "5 -0.57", "6 0.56", "7 0.28", "8 0.14", "9 -0.12" } }, { 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 { 24, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "3 11 15 16 hydrophobe", "6 12 17 18 19 20 21 rings", "6 2 6 7 8 9 10 rings", "6 3 4 9 10 11 13 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }