PC-Compounds ::= { { id { id cid 69426789 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18 }, aid2 { 6, 7, 8, 11, 17, 19, 37, 19, 9, 10, 20, 8, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 13, 14, 15, 16, 17, 15, 31, 16, 32, 33, 34, 18, 19, 35, 36 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 37 }, conformers { { x { { -49076, 10, -4 }, { -2114, 10, -3 }, { 40437, 10, -4 }, { 63859, 10, -4 }, { 61011, 10, -4 }, { -61352, 10, -4 }, { -40883, 10, -4 }, { -27972, 10, -4 }, { -67058, 10, -4 }, { -70912, 10, -4 }, { -756, 10, -3 }, { 20272, 10, -4 }, { 66, 10, -4 }, { -1271, 10, -4 }, { 13982, 10, -4 }, { 12645, 10, -4 }, { 3478, 10, -3 }, { 43345, 10, -4 }, { 56828, 10, -4 }, { -59628, 10, -4 }, { -45905, 10, -4 }, { -38604, 10, -4 }, { -22031, 10, -4 }, { -3019, 10, -3 }, { -59938, 10, -4 }, { -76466, 10, -4 }, { -68832, 10, -4 }, { -67431, 10, -4 }, { -8085, 10, -3 }, { -71886, 10, -4 }, { -4783, 10, -4 }, { -6841, 10, -4 }, { 19656, 10, -4 }, { 17368, 10, -4 }, { 37941, 10, -4 }, { 44892, 10, -4 }, { 72602, 10, -4 } }, y { { 122, 10, -4 }, { 12, 10, -3 }, { -13667, 10, -4 }, { 16104, 10, -4 }, { -6312, 10, -4 }, { 5959, 10, -4 }, { -322, 10, -3 }, { -9386, 10, -4 }, { 14235, 10, -4 }, { -5043, 10, -4 }, { -709, 10, -4 }, { -2404, 10, -4 }, { 10788, 10, -4 }, { -13053, 10, -4 }, { 9939, 10, -4 }, { -13899, 10, -4 }, { -3289, 10, -4 }, { 8592, 10, -4 }, { 5122, 10, -4 }, { 128, 10, -2 }, { -10376, 10, -4 }, { 5912, 10, -4 }, { -12273, 10, -4 }, { -18212, 10, -4 }, { 21997, 10, -4 }, { 19038, 10, -4 }, { 8004, 10, -4 }, { -10149, 10, -4 }, { -986, 10, -4 }, { -12681, 10, -4 }, { 20424, 10, -4 }, { -22275, 10, -4 }, { 19034, 10, -4 }, { -23606, 10, -4 }, { 14051, 10, -4 }, { 15055, 10, -4 }, { 13741, 10, -4 } }, z { { 885, 10, -4 }, { 2933, 10, -4 }, { 868, 10, -3 }, { -9377, 10, -4 }, { -6878, 10, -4 }, { -3249, 10, -4 }, { -10253, 10, -4 }, { -5225, 10, -4 }, { 8166, 10, -4 }, { -7602, 10, -4 }, { 3354, 10, -4 }, { 422, 10, -3 }, { 5416, 10, -4 }, { 1726, 10, -4 }, { 5849, 10, -4 }, { 2158, 10, -4 }, { 4687, 10, -4 }, { 137, 10, -4 }, { -5626, 10, -4 }, { -1166, 10, -3 }, { -16825, 10, -4 }, { -15878, 10, -4 }, { -13985, 10, -4 }, { 882, 10, -4 }, { 11174, 10, -4 }, { 5314, 10, -4 }, { 17001, 10, -4 }, { -16627, 10, -4 }, { -9757, 10, -4 }, { 193, 10, -4 }, { 6721, 10, -4 }, { 367, 10, -4 }, { 7614, 10, -4 }, { 888, 10, -4 }, { -7675, 10, -4 }, { 8842, 10, -4 }, { -13145, 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 "04235E6500000003" }, { 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 { 499005, 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 { 46005, 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 { "10 15 13912327901513871076", "10354089 29 16081087087043140180", "106641 1 16515692165209789809", "10906281 52 18341063947029115019", "11796584 16 15267338543773331086", "12236239 1 18202280291131555667", "12596602 18 13406784515241424165", "12670543 26 18059859454278472486", "12730499 353 16660362554711890122", "12916748 109 14923940124558767118", "13533116 47 16298656193221500576", "13668630 136 13470689248034544325", "13964095 4 17561367270756165117", "14123256 10 18411699889743761684", "14251752 14 17703790306126017253", "14251764 18 18413668007679488297", "14251764 46 18409445890537555703", "15048467 5 18040152937523036364", "15183329 4 18202560662338646365", "17834072 8 17775284980248791207", "17834076 25 18410291414968642511", "19489759 90 14476964480667175331", "20281389 69 17458620107842013293", "21150785 3 18202565107081243037", "21267235 1 18060419158101800615", "21521721 280 17967255299200137505", "21641784 216 18188218597663464940", "220451 1 18342171168318534855", "22079108 93 14273455903087885392", "22224240 67 14634867569992817297", "23035841 295 17846778503278489231", "23081809 10 18411972551605998891", "23402539 116 16988552499522182185", "23402655 69 18341888606298243479", "23559900 14 15051438462065875691", "25147074 1 18128542557121319314", "2916195 48 16008742520090678157", "29717793 49 17846503630046236324", "4073 2 18113903758679283667", "4340502 62 15936125266387045962", "445580 37 17703517610236968521", "4463277 17 18412825785181609201", "465052 167 11239996784758205828", "542803 24 18261387841370047819", "59682541 35 12612763431820788773", "59755656 215 16128380350238971549", "59755656 520 18333445457126210747", "6328613 192 18412266155428156033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36166, 10, -2 }, { 1859, 10, -2 }, { 139, 10, -2 }, { 92, 10, -2 }, { 1213, 10, -2 }, { 8, 10, -2 }, { 7, 10, -2 }, { 464, 10, -2 }, { 473, 10, -2 }, { -29, 10, -2 }, { -1, 10, -1 }, { -1, 10, -1 }, { 4, 10, -2 }, { -133, 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 { 733452, 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 { 2107, 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 { 3, 83, 10, 15, 57, 60, 11, 28, 99, 80, 67, 109, 75, 54, 78, 25, 74, 44, 103, 5, 96, 71, 111, 107, 35, 108, 38, 91, 52, 79, 94, 7, 63, 86, 72, 92, 42, 59, 45, 105, 97, 70, 64, 37, 55, 48, 90, 100, 76, 102, 81, 51, 68, 66, 85, 101, 22, 58, 106, 89, 30, 61, 4, 46, 56, 18, 31, 104, 9, 77, 53, 98, 6, 62, 17, 95, 1, 50, 12, 49, 14, 34, 110, 43, 93, 41, 32, 8, 23, 73, 13, 84, 29, 36, 24, 87, 40, 33, 27, 69, 82, 26, 21, 47, 19, 16, 88, 20, 39, 65, 2 } } } } }, 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 -0.56", "11 0.08", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.42", "18 0.12", "19 0.66", "2 -0.36", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.5", "4 -0.65", "5 -0.57", "6 0.28", "7 0.28", "8 0.28" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 18 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 19 anion", "3 6 9 10 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 19, 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 3 } } }