PC-Compounds ::= { { id { id cid 60115882 }, 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 }, element { s, n, n, 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, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 9, 4, 7, 8, 16, 21, 22, 5, 6, 23, 24, 10, 25, 26, 9, 11, 13, 27, 28, 12, 14, 15, 17, 29, 18, 30, 31, 32, 33, 19, 34, 20, 35, 19, 20, 18, 36, 39, 37, 38, 40, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 24717, 10, -4 }, { 15186, 10, -4 }, { -40642, 10, -4 }, { 1447, 10, -3 }, { 6093, 10, -4 }, { -6593, 10, -4 }, { 23799, 10, -4 }, { 7432, 10, -4 }, { 30131, 10, -4 }, { -156, 10, -2 }, { 26378, 10, -4 }, { 39281, 10, -4 }, { 15902, 10, -4 }, { -13856, 10, -4 }, { -25661, 10, -4 }, { -32236, 10, -4 }, { 35498, 10, -4 }, { 4184, 10, -3 }, { -22174, 10, -4 }, { -3398, 10, -3 }, { -51123, 10, -4 }, { -38862, 10, -4 }, { 12085, 10, -4 }, { 3291, 10, -4 }, { -12152, 10, -4 }, { -3744, 10, -4 }, { -1277, 10, -4 }, { 3164, 10, -4 }, { 21565, 10, -4 }, { 44256, 10, -4 }, { 24318, 10, -4 }, { 9815, 10, -4 }, { 19997, 10, -4 }, { -6134, 10, -4 }, { -27088, 10, -4 }, { 37656, 10, -4 }, { -20424, 10, -4 }, { -41647, 10, -4 }, { 48891, 10, -4 }, { -56783, 10, -4 }, { -46965, 10, -4 }, { -58366, 10, -4 }, { -4612, 10, -3 }, { -40326, 10, -4 }, { -2893, 10, -3 } }, y { { 13544, 10, -4 }, { 619, 10, -3 }, { -16599, 10, -4 }, { 16142, 10, -4 }, { 28171, 10, -4 }, { 28264, 10, -4 }, { -3941, 10, -4 }, { 6031, 10, -4 }, { -1598, 10, -4 }, { 16408, 10, -4 }, { -15609, 10, -4 }, { -10802, 10, -4 }, { 9546, 10, -4 }, { 4678, 10, -4 }, { 17177, 10, -4 }, { -5513, 10, -4 }, { -24817, 10, -4 }, { -2244, 10, -3 }, { -6283, 10, -4 }, { 6216, 10, -4 }, { -15906, 10, -4 }, { -28858, 10, -4 }, { 36939, 10, -4 }, { 30192, 10, -4 }, { 37564, 10, -4 }, { 28482, 10, -4 }, { 12583, 10, -4 }, { -3995, 10, -4 }, { -1778, 10, -3 }, { -9027, 10, -4 }, { 2694, 10, -4 }, { 9201, 10, -4 }, { 19652, 10, -4 }, { 3951, 10, -4 }, { 26255, 10, -4 }, { -33945, 10, -4 }, { -15169, 10, -4 }, { 7309, 10, -4 }, { -29746, 10, -4 }, { -2527, 10, -3 }, { -14151, 10, -4 }, { -8042, 10, -4 }, { -36516, 10, -4 }, { -27165, 10, -4 }, { -33154, 10, -4 } }, z { { 14964, 10, -4 }, { -7038, 10, -4 }, { -288, 10, -4 }, { 1529, 10, -4 }, { 173, 10, -4 }, { 9068, 10, -4 }, { -348, 10, -3 }, { -1924, 10, -3 }, { 8662, 10, -4 }, { 6596, 10, -4 }, { -10816, 10, -4 }, { 13963, 10, -4 }, { -31375, 10, -4 }, { 1394, 10, -3 }, { -3036, 10, -4 }, { 2025, 10, -4 }, { -5568, 10, -4 }, { 6624, 10, -4 }, { 11655, 10, -4 }, { -5321, 10, -4 }, { -10276, 10, -4 }, { 7239, 10, -4 }, { 3007, 10, -4 }, { -10207, 10, -4 }, { 7319, 10, -4 }, { 19669, 10, -4 }, { -18836, 10, -4 }, { -20542, 10, -4 }, { -20294, 10, -4 }, { 23443, 10, -4 }, { -32686, 10, -4 }, { -40463, 10, -4 }, { -30392, 10, -4 }, { 21546, 10, -4 }, { -8836, 10, -4 }, { -11058, 10, -4 }, { 17638, 10, -4 }, { -12927, 10, -4 }, { 10507, 10, -4 }, { -10862, 10, -4 }, { -2026, 10, -3 }, { -7876, 10, -4 }, { 4281, 10, -4 }, { 17965, 10, -4 }, { 5517, 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 "03954BAA00000001" }, { 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 { 634305, 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 { 20368, 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 { "11578080 2 17822283532096884428", "11720765 8 12902640812351313658", "12363563 72 18341899588624311659", "12400797 245 18131628997876933612", "12553582 1 18269015187696749355", "12633257 1 17844534296982782168", "128993 33 8142080940375379609", "12969540 37 18335696131557789626", "13083527 12 18130215055735281232", "13583140 156 17916845968374756256", "14142880 1 8180613875237392740", "14178342 30 17773612528578957857", "14341114 328 13686002241988010283", "14848160 33 18269838777941040299", "14863182 85 18192436487945017696", "14955137 171 17845924132132411264", "14957384 54 10663556845913654699", "15352361 1 18412539903515809379", "15422964 175 18341886424486700641", "15664445 248 14279408852577996307", "16752209 62 15936958618406399572", "17492 54 13564761577199936443", "17974551 9 14832513452150487547", "18981168 100 10809630367072345661", "20600515 1 18057049008148549328", "20626108 58 17894625955089927682", "20775530 9 18335988588254582387", "21315764 371 14117241749622295527", "21452121 199 18410013251681216872", "21781051 124 17968675817855072689", "23184049 29 18412831269738931721", "23419403 2 17827599769321613100", "23557571 272 18342447119750655427", "23559900 14 18339633452468762168", "25222932 49 17767407151340652151", "2637199 183 8790610341930798626", "3797600 57 16773235218594872680", "38570 142 13972531734546441730", "404807 78 16452925697086751035", "427121 178 13182742584426422644", "463206 1 18410008879642269723", "6433294 58 17833835250071067571", "6669772 16 17694796507581651732", "8988823 20 17059485374621366881", "9709674 26 18409444821454527289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44664, 10, -2 }, { 862, 10, -2 }, { 325, 10, -2 }, { 19, 10, -1 }, { 475, 10, -2 }, { 17, 10, -2 }, { -137, 10, -2 }, { 822, 10, -2 }, { 64, 10, -2 }, { 46, 10, -2 }, { 48, 10, -2 }, { -114, 10, -2 }, { -41, 10, -2 }, { -6, 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 { 942805, 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 { 2557, 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, 5, 4, 2, 10, 9, 6, 13, 12, 8, 11, 7, 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 { "29", "1 -0.08", "10 -0.14", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.37", "22 0.37", "29 0.15", "3 -0.84", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.19", "5 0.18", "6 0.14", "7 0.33", "8 0.51", "9 0.04" } }, { 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 { 5, 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 { "4", "1 3 cation", "5 1 2 4 7 9 rings", "6 10 14 15 16 19 20 rings", "6 7 9 11 12 17 18 rings" } } }, count { heavy-atom 22, 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 2 } } }