PC-Compounds ::= { { id { id cid 70754428 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 25, 29, 27, 30, 6, 7, 10, 8, 9, 11, 14, 17, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 12, 39, 40, 13, 41, 42, 14, 15, 43, 44, 45, 18, 16, 46, 17, 19, 20, 21, 22, 24, 47, 23, 48, 25, 49, 26, 50, 24, 28, 51, 27, 27, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { 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, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -275, 10, -2 }, { -3109, 10, -3 }, { -11939, 10, -4 }, { -32483, 10, -4 }, { 2303, 10, -3 }, { -8616, 10, -4 }, { -25414, 10, -4 }, { -19012, 10, -4 }, { -3581, 10, -3 }, { -2033, 10, -4 }, { -42393, 10, -4 }, { 1068, 10, -3 }, { -56266, 10, -4 }, { 11765, 10, -4 }, { 21894, 10, -4 }, { 3377, 10, -3 }, { 33897, 10, -4 }, { 682, 10, -4 }, { 45298, 10, -4 }, { 45698, 10, -4 }, { -8211, 10, -4 }, { -1114, 10, -4 }, { 57161, 10, -4 }, { 56964, 10, -4 }, { -18898, 10, -4 }, { -11802, 10, -4 }, { -20694, 10, -4 }, { 69606, 10, -4 }, { -24957, 10, -4 }, { -32213, 10, -4 }, { 1105, 10, -4 }, { -8002, 10, -4 }, { -25843, 10, -4 }, { -28059, 10, -4 }, { -18571, 10, -4 }, { -16384, 10, -4 }, { -4543, 10, -3 }, { -36489, 10, -4 }, { -5924, 10, -4 }, { 86, 10, -4 }, { -42596, 10, -4 }, { -39762, 10, -4 }, { -60679, 10, -4 }, { -56202, 10, -4 }, { -62985, 10, -4 }, { 2147, 10, -3 }, { 45252, 10, -4 }, { 45991, 10, -4 }, { -6321, 10, -4 }, { 5736, 10, -4 }, { 65793, 10, -4 }, { -12574, 10, -4 }, { 75343, 10, -4 }, { 6725, 10, -3 }, { 75931, 10, -4 }, { -32777, 10, -4 }, { -15389, 10, -4 }, { -25772, 10, -4 }, { -23597, 10, -4 }, { -34005, 10, -4 }, { -41013, 10, -4 } }, y { { 2211, 10, -3 }, { 41724, 10, -4 }, { -15269, 10, -4 }, { -33581, 10, -4 }, { 10166, 10, -4 }, { -28802, 10, -4 }, { -15, 10, -1 }, { -33836, 10, -4 }, { -20046, 10, -4 }, { -10491, 10, -4 }, { -38374, 10, -4 }, { -6084, 10, -4 }, { -38823, 10, -4 }, { 5918, 10, -4 }, { -14243, 10, -4 }, { -10222, 10, -4 }, { 2228, 10, -4 }, { 15146, 10, -4 }, { -18254, 10, -4 }, { 6216, 10, -4 }, { 14204, 10, -4 }, { 24996, 10, -4 }, { -1768, 10, -4 }, { -14019, 10, -4 }, { 23113, 10, -4 }, { 33904, 10, -4 }, { 32963, 10, -4 }, { 2869, 10, -4 }, { 11766, 10, -4 }, { 51488, 10, -4 }, { -28902, 10, -4 }, { -35811, 10, -4 }, { -21073, 10, -4 }, { -472, 10, -3 }, { -27722, 10, -4 }, { -44104, 10, -4 }, { -19867, 10, -4 }, { -13055, 10, -4 }, { -1954, 10, -4 }, { -18101, 10, -4 }, { -32197, 10, -4 }, { -48569, 10, -4 }, { -28871, 10, -4 }, { -43795, 10, -4 }, { -44518, 10, -4 }, { -23796, 10, -4 }, { -27861, 10, -4 }, { 15807, 10, -4 }, { 6375, 10, -4 }, { 25855, 10, -4 }, { -20343, 10, -4 }, { 4129, 10, -3 }, { 9353, 10, -4 }, { 8432, 10, -4 }, { -5577, 10, -4 }, { 12412, 10, -4 }, { 13249, 10, -4 }, { 1828, 10, -4 }, { 58251, 10, -4 }, { 46846, 10, -4 }, { 57594, 10, -4 } }, z { { 19173, 10, -4 }, { -188, 10, -4 }, { -7923, 10, -4 }, { 937, 10, -4 }, { 2102, 10, -4 }, { -3305, 10, -4 }, { -1374, 10, -3 }, { 6767, 10, -4 }, { -3673, 10, -4 }, { -1755, 10, -3 }, { 1055, 10, -3 }, { -10793, 10, -4 }, { 437, 10, -3 }, { -4066, 10, -4 }, { -11206, 10, -4 }, { -4946, 10, -4 }, { 1684, 10, -4 }, { -3042, 10, -4 }, { -5183, 10, -4 }, { 7901, 10, -4 }, { 7663, 10, -4 }, { -12754, 10, -4 }, { 7668, 10, -4 }, { 1119, 10, -4 }, { 8659, 10, -4 }, { -1176, 10, -3 }, { -1053, 10, -4 }, { 14453, 10, -4 }, { 2866, 10, -3 }, { -10525, 10, -4 }, { 1746, 10, -4 }, { -11742, 10, -4 }, { -22884, 10, -4 }, { -16509, 10, -4 }, { 15885, 10, -4 }, { 9589, 10, -4 }, { -8898, 10, -4 }, { 4772, 10, -4 }, { -23256, 10, -4 }, { -25193, 10, -4 }, { 19618, 10, -4 }, { 13629, 10, -4 }, { 3264, 10, -4 }, { -539, 10, -3 }, { 10889, 10, -4 }, { -16402, 10, -4 }, { -10285, 10, -4 }, { 13056, 10, -4 }, { 14942, 10, -4 }, { -21157, 10, -4 }, { 825, 10, -4 }, { -19663, 10, -4 }, { 7756, 10, -4 }, { 2359, 10, -3 }, { 17389, 10, -4 }, { 36299, 10, -4 }, { 33783, 10, -4 }, { 24126, 10, -4 }, { -10642, 10, -4 }, { -20283, 10, -4 }, { -8247, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0437A07C00000001" }, { 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 { 1017274, 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 { 4571, 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 { "10074138 170 18192689207873049752", "10674148 151 14996824615771132047", "10688039 33 18338799038759068299", "11456790 92 18194133030831201243", "11720765 8 17977944910992823289", "12156800 1 17910352210078349875", "12160290 23 18129680633128531773", "12422481 6 17915206613928881235", "12788726 201 18267280127987968018", "13004483 165 18267019647001349906", "13540713 4 18130508531874003606", "13583140 156 17313942988453636844", "14028597 1 17822278102915032170", "140371 6 18336829796570422366", "14150022 121 18272370914775885680", "14866123 147 18121217580487497410", "15338160 23 18059860592909419768", "15927050 60 18049721811084668774", "17138139 8 17554566710087875485", "19301679 30 18409167727451083682", "20721686 124 17396411720534560301", "21033648 29 18051119303897235776", "21049683 118 17836330823463784184", "21344244 78 17913219938072503707", "22182313 1 17775571910398509926", "23559900 14 17099456028201058119", "23845131 108 17976535018778263253", "24893989 43 14513383642526238696", "350125 39 18200866392456924008", "4058900 60 17693660316532052376", "469060 322 18187368726782560586", "484985 159 18115015325446841626", "508180 173 17979317015705565679", "5104073 3 18271791395403424754", "59755656 520 18121491354819266940", "6086070 43 18046602755170386391", "653340 110 18410570661343260106", "9777508 108 18338797789013093622", "9981440 41 17903922149677941257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5907, 10, -1 }, { 1141, 10, -2 }, { 617, 10, -2 }, { 166, 10, -2 }, { 163, 10, -1 }, { 355, 10, -2 }, { 72, 10, -2 }, { -771, 10, -2 }, { 47, 10, -1 }, { -1317, 10, -2 }, { -53, 10, -2 }, { -79, 10, -2 }, { 57, 10, -2 }, { 114, 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 { 1273726, 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 { 3272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 62, 10, 61, 24, 25, 39, 4, 52, 7, 40, 55, 57, 53, 44, 12, 59, 23, 42, 54, 47, 37, 45, 49, 5, 60, 34, 15, 48, 33, 30, 16, 43, 46, 50, 58, 32, 8, 56, 2, 29, 21, 11, 35, 51, 41, 31, 3, 20, 18, 28, 27, 19, 36, 26, 13, 38, 6, 22, 14, 17, 9 } } } } }, 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 { "34", "1 -0.36", "10 0.41", "11 0.27", "12 -0.14", "14 0.31", "15 -0.15", "17 0.31", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 0.14", "29 0.28", "3 -0.81", "30 0.28", "4 -0.81", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 72, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 acceptor", "6 16 17 19 20 23 24 rings", "6 18 21 22 25 26 27 rings", "6 3 4 6 7 8 9 rings", "6 5 12 14 15 16 17 rings" } } }, count { heavy-atom 30, 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 1 } } }