PC-Compounds ::= { { id { id cid 70096620 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20 }, aid2 { 10, 11, 14, 19, 16, 33, 20, 21, 37, 21, 8, 9, 10, 22, 9, 23, 24, 25, 26, 27, 28, 12, 13, 14, 16, 15, 29, 17, 17, 30, 18, 31, 20, 32, 34, 35, 36, 21 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 3, lbottom 12, right 18, rtop 20, rbottom 32, 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 }, conformers { { x { { -635, 10, -3 }, { -20042, 10, -4 }, { 1862, 10, -4 }, { 2906, 10, -3 }, { 47765, 10, -4 }, { 32945, 10, -4 }, { 4317, 10, -4 }, { 499, 10, -3 }, { 11353, 10, -4 }, { -8705, 10, -4 }, { -15849, 10, -4 }, { -12796, 10, -4 }, { -28832, 10, -4 }, { -22724, 10, -4 }, { -3876, 10, -3 }, { 788, 10, -4 }, { -35707, 10, -4 }, { 11407, 10, -4 }, { -15841, 10, -4 }, { 25371, 10, -4 }, { 35746, 10, -4 }, { 10376, 10, -4 }, { -3971, 10, -4 }, { 11535, 10, -4 }, { 22168, 10, -4 }, { 6647, 10, -4 }, { -13956, 10, -4 }, { -1506, 10, -3 }, { -31353, 10, -4 }, { -48864, 10, -4 }, { -43498, 10, -4 }, { 9795, 10, -4 }, { 11193, 10, -4 }, { -23828, 10, -4 }, { -6788, 10, -4 }, { -13641, 10, -4 }, { 54863, 10, -4 } }, y { { -15967, 10, -4 }, { 25866, 10, -4 }, { 8196, 10, -4 }, { 1174, 10, -3 }, { 12961, 10, -4 }, { 9412, 10, -4 }, { -35657, 10, -4 }, { -45847, 10, -4 }, { -32383, 10, -4 }, { -29087, 10, -4 }, { -6535, 10, -4 }, { 5018, 10, -4 }, { -8624, 10, -4 }, { 14482, 10, -4 }, { 839, 10, -4 }, { 7206, 10, -4 }, { 12392, 10, -4 }, { 7961, 10, -4 }, { 3724, 10, -3 }, { 10123, 10, -4 }, { 10665, 10, -4 }, { -37281, 10, -4 }, { -48006, 10, -4 }, { -54361, 10, -4 }, { -31836, 10, -4 }, { -25485, 10, -4 }, { -34898, 10, -4 }, { -28722, 10, -4 }, { -17527, 10, -4 }, { -779, 10, -4 }, { 19714, 10, -4 }, { 7087, 10, -4 }, { 9535, 10, -4 }, { 40526, 10, -4 }, { 3505, 10, -3 }, { 45336, 10, -4 }, { 13525, 10, -4 } }, z { { 9134, 10, -4 }, { -10239, 10, -4 }, { -19334, 10, -4 }, { -13183, 10, -4 }, { 3649, 10, -4 }, { 20848, 10, -4 }, { 1032, 10, -4 }, { -9964, 10, -4 }, { -11811, 10, -4 }, { 408, 10, -3 }, { 6511, 10, -4 }, { -686, 10, -4 }, { 11168, 10, -4 }, { -3226, 10, -4 }, { 8625, 10, -4 }, { -5548, 10, -4 }, { 1431, 10, -4 }, { 282, 10, -3 }, { -2738, 10, -4 }, { -1675, 10, -4 }, { 9104, 10, -4 }, { 9858, 10, -4 }, { -15649, 10, -4 }, { -8546, 10, -4 }, { -11627, 10, -4 }, { -18709, 10, -4 }, { 11746, 10, -4 }, { -4871, 10, -4 }, { 16863, 10, -4 }, { 12265, 10, -4 }, { -511, 10, -4 }, { 13529, 10, -4 }, { -2167, 10, -3 }, { 3987, 10, -4 }, { 3005, 10, -4 }, { -9751, 10, -4 }, { 10397, 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 "042D96EC00000001" }, { 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 { 75873, 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 { 40667, 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 { "11265709 11 17187280712868849562", "12553582 1 17256817114149509490", "12839892 36 18410848889187493099", "13004483 165 17406257215474177370", "13027679 85 17183917860992292573", "14178342 30 18197523868418038211", "14863182 85 18263384593362841039", "15042514 8 18189903199805892715", "19049666 15 18122913018679309293", "20028762 73 18056208114367291439", "20510252 161 18410576175680523481", "20642791 239 16964110119301889558", "22182313 1 17751648641917606685", "23402539 116 18340199808478597741", "23419403 2 17754725036048456007", "23559900 14 18263936436003158684", "23598288 3 17826241975286914538", "23728640 28 18193838369265225890", "257057 1 17116067552366650011", "2748010 2 17898297100166786837", "3298306 158 18268714909669916622", "350125 39 17397847682847451637", "352729 6 18261120707162804269", "465052 167 17389404906724800491", "4663303 62 18195528078245217931", "495365 180 18198889332256271168", "5265222 85 18338814398521870942", "532947 4 18053095130222968878", "59755656 215 18191023404770463589", "7364860 26 18124317108107916987", "81228 2 17838603818877848878", "84936 31 17842819045663572242" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39695, 10, -2 }, { 6, 10, 0 }, { 496, 10, -2 }, { 136, 10, -2 }, { 145, 10, -2 }, { 531, 10, -2 }, { 0, 10, 0 }, { -457, 10, -2 }, { -173, 10, -2 }, { 223, 10, -2 }, { 13, 10, -1 }, { 61, 10, -2 }, { -15, 10, -2 }, { 178, 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 { 833034, 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 { 2238, 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, 12, 81, 49, 51, 39, 93, 4, 87, 66, 21, 65, 44, 73, 86, 74, 7, 68, 26, 78, 40, 75, 52, 63, 77, 70, 20, 67, 19, 62, 16, 17, 50, 53, 61, 45, 69, 6, 85, 8, 10, 89, 38, 42, 25, 24, 83, 43, 30, 34, 64, 23, 3, 71, 55, 90, 48, 76, 59, 47, 58, 14, 60, 29, 22, 31, 15, 11, 88, 35, 56, 2, 28, 46, 92, 79, 37, 84, 13, 33, 18, 82, 57, 27, 5, 91, 32, 9, 80, 94, 54, 72, 41, 36 } } } } }, 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 -0.36", "10 0.38", "11 0.08", "12 0.03", "13 -0.15", "14 0.08", "15 -0.15", "16 0.05", "17 -0.15", "18 -0.14", "19 0.28", "2 -0.36", "20 0.56", "21 0.72", "22 0.1", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "37 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.19", "8 -0.2", "9 -0.2" } }, { 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 { 76, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 21 anion", "6 11 12 13 14 15 17 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 3 } } }