PC-Compounds ::= { { id { id cid 60167854 }, 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 }, element { f, f, f, f, f, f, n, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 35, 37 }, aid2 { 36, 36, 36, 38, 38, 38, 11, 13, 41, 13, 17, 15, 17, 35, 37, 12, 39, 40, 18, 19, 14, 15, 24, 25, 20, 21, 23, 22, 20, 42, 21, 43, 44, 45, 27, 28, 30, 32, 26, 46, 29, 47, 29, 50, 33, 48, 34, 49, 51, 35, 52, 33, 34, 36, 37, 53, 54, 55, 38, 56 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 77123, 10, -4 }, { 91986, 10, -4 }, { 82917, 10, -4 }, { -95178, 10, -4 }, { -96734, 10, -4 }, { -80766, 10, -4 }, { 3672, 10, -4 }, { 26482, 10, -4 }, { 4313, 10, -3 }, { -84847, 10, -4 }, { -49, 10, -4 }, { -14987, 10, -4 }, { 17132, 10, -4 }, { 19984, 10, -4 }, { 33539, 10, -4 }, { -42702, 10, -4 }, { 39081, 10, -4 }, { -21413, 10, -4 }, { -22418, 10, -4 }, { -35271, 10, -4 }, { -36275, 10, -4 }, { 49408, 10, -4 }, { -57078, 10, -4 }, { 1004, 10, -3 }, { 36783, 10, -4 }, { 13566, 10, -4 }, { 62184, 10, -4 }, { 46637, 10, -4 }, { 26954, 10, -4 }, { -6509, 10, -3 }, { 69417, 10, -4 }, { -62935, 10, -4 }, { 72189, 10, -4 }, { 56642, 10, -4 }, { -78796, 10, -4 }, { 80113, 10, -4 }, { -76737, 10, -4 }, { -87705, 10, -4 }, { 4545, 10, -4 }, { 3565, 10, -4 }, { -3229, 10, -4 }, { -15728, 10, -4 }, { -17533, 10, -4 }, { -3987, 10, -3 }, { -41606, 10, -4 }, { -507, 10, -4 }, { 4719, 10, -3 }, { 64635, 10, -4 }, { 3681, 10, -3 }, { 5922, 10, -4 }, { 29793, 10, -4 }, { -60978, 10, -4 }, { -57271, 10, -4 }, { 82067, 10, -4 }, { 54398, 10, -4 }, { -81794, 10, -4 } }, y { { 41664, 10, -4 }, { 25941, 10, -4 }, { 34889, 10, -4 }, { 16586, 10, -4 }, { -4473, 10, -4 }, { 2454, 10, -4 }, { -10461, 10, -4 }, { -4966, 10, -4 }, { -2222, 10, -3 }, { 10928, 10, -4 }, { 327, 10, -3 }, { 4616, 10, -4 }, { -14648, 10, -4 }, { -28238, 10, -4 }, { -31635, 10, -4 }, { 7109, 10, -4 }, { -9399, 10, -4 }, { 1699, 10, -4 }, { 878, 10, -3 }, { 2946, 10, -4 }, { 10027, 10, -4 }, { 623, 10, -4 }, { 8405, 10, -4 }, { -38167, 10, -4 }, { -45142, 10, -4 }, { -51587, 10, -4 }, { -2328, 10, -4 }, { 13287, 10, -4 }, { -55075, 10, -4 }, { 6365, 10, -4 }, { 20047, 10, -4 }, { 11705, 10, -4 }, { 7383, 10, -4 }, { 22999, 10, -4 }, { 7733, 10, -4 }, { 30428, 10, -4 }, { 12835, 10, -4 }, { 5624, 10, -4 }, { 7873, 10, -4 }, { 8925, 10, -4 }, { -16572, 10, -4 }, { -1614, 10, -4 }, { 11128, 10, -4 }, { 285, 10, -4 }, { 13591, 10, -4 }, { -35898, 10, -4 }, { -48135, 10, -4 }, { -12068, 10, -4 }, { 15871, 10, -4 }, { -59291, 10, -4 }, { -65529, 10, -4 }, { 3484, 10, -4 }, { 13709, 10, -4 }, { 4892, 10, -4 }, { 32832, 10, -4 }, { 15458, 10, -4 } }, z { { -4936, 10, -4 }, { -2785, 10, -4 }, { 14835, 10, -4 }, { 17036, 10, -4 }, { 12089, 10, -4 }, { 25119, 10, -4 }, { -2532, 10, -4 }, { -752, 10, -4 }, { 1665, 10, -4 }, { -9639, 10, -4 }, { -3596, 10, -4 }, { -4659, 10, -4 }, { -1086, 10, -4 }, { -11, 10, -3 }, { 1296, 10, -4 }, { -6631, 10, -4 }, { 622, 10, -4 }, { -16691, 10, -4 }, { 6387, 10, -4 }, { -17677, 10, -4 }, { 5401, 10, -4 }, { 1029, 10, -4 }, { -7654, 10, -4 }, { -484, 10, -4 }, { 2303, 10, -4 }, { 544, 10, -4 }, { -373, 10, -3 }, { 6177, 10, -4 }, { 1939, 10, -4 }, { 3527, 10, -4 }, { 1812, 10, -4 }, { -19826, 10, -4 }, { -3339, 10, -4 }, { 657, 10, -3 }, { 2021, 10, -4 }, { 2233, 10, -4 }, { -20287, 10, -4 }, { 13806, 10, -4 }, { -12439, 10, -4 }, { 5089, 10, -4 }, { 1707, 10, -4 }, { -25342, 10, -4 }, { 15807, 10, -4 }, { -27154, 10, -4 }, { 14172, 10, -4 }, { -1693, 10, -4 }, { 34, 10, -2 }, { -7897, 10, -4 }, { 1005, 10, -3 }, { 229, 10, -4 }, { 2741, 10, -4 }, { 13141, 10, -4 }, { -28854, 10, -4 }, { -7114, 10, -4 }, { 10619, 10, -4 }, { -29522, 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 "039616AE00000001" }, { 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 { 1156478, 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 { 45845, 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 { "10165383 225 18407759240881968790", "10209105 3 9655037549505882724", "10411042 1 17762331415474270710", "10952577 141 17969515986594116340", "11181472 205 17914334577113029669", "11411753 3 17678731233685729879", "12013929 94 18271243928838831311", "12144603 126 17989210314052861697", "13008946 119 18271516624611901466", "13008946 62 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"23729417 116 16829819016572358718", "23845131 108 18334853940079911970", "24771750 20 17605859111948873973", "4073 2 18408601474725340271", "4112364 45 17894897517762395386", "4149490 64 18260266313323948162", "437795 160 15791734131169041545", "4403749 210 18264208191616727258", "44880568 143 17023471816415525213", "4516262 110 18411688885816133844", "4760202 70 18272076224512171415", "5109719 28 18409728460826112780", "5758199 1 18413668032410341372", "58083652 198 18267576906877237465", "6057620 51 18272082804006260173", "9961470 85 17910382124716646208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71846, 10, -2 }, { 3153, 10, -2 }, { 551, 10, -2 }, { 14, 10, -1 }, { 3824, 10, -2 }, { 818, 10, -2 }, { 4, 10, -2 }, { -3336, 10, -2 }, { 726, 10, -2 }, { -1714, 10, -2 }, { 61, 10, -2 }, { 426, 10, -2 }, { -67, 10, -2 }, { 119, 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 { 1609461, 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 { 3806, 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, 35, 5, 9, 33, 26, 18, 32, 31, 29, 28, 23, 25, 30, 21, 37, 36, 19, 3, 34, 8, 11, 22, 13, 20, 14, 24, 17, 2, 10, 12, 27, 7, 16, 15, 4, 6 } } } } }, 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 { "50", "1 -0.34", "10 -0.62", "11 0.51", "12 -0.14", "13 0.41", "15 0.31", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.17", "36 1.16", "37 0.16", "38 1.16", "4 -0.34", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.34", "7 -0.87", "8 -0.62", "9 -0.62" } }, { 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 { 7, 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 10 acceptor", "1 7 donor", "3 7 8 13 cation", "3 8 9 17 cation", "6 10 23 30 32 35 37 rings", "6 12 16 18 19 20 21 rings", "6 14 15 24 25 26 29 rings", "6 22 27 28 31 33 34 rings", "6 8 9 13 14 15 17 rings" } } }, count { heavy-atom 38, 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 } } }