PC-Compounds ::= { { id { id cid 59890106 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 21, 21, 21, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29 }, aid2 { 15, 19, 29, 31, 17, 22, 40, 22, 23, 12, 26, 30, 48, 30, 15, 17, 18, 16, 23, 36, 24, 25, 31, 31, 49, 50, 16, 32, 17, 33, 20, 22, 20, 34, 35, 21, 37, 38, 39, 24, 25, 29, 27, 28, 30, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 10, bottom 16, below 32, parity any, type tetrahedral }, tetrahedral { center 16, above 11, top 15, bottom 17, below 33, parity any, type tetrahedral }, planar { left 12, ltop -1, lbottom 7, right 24, rtop 25, rbottom 23, parity opposite, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -26672, 10, -4 }, { 58898, 10, -4 }, { -19032, 10, -4 }, { -42553, 10, -4 }, { -57406, 10, -4 }, { 13441, 10, -4 }, { 16811, 10, -4 }, { 7655, 10, -4 }, { -3197, 10, -4 }, { -28071, 10, -4 }, { 4198, 10, -4 }, { 28012, 10, -4 }, { 35673, 10, -4 }, { 4817, 10, -3 }, { -19252, 10, -4 }, { -8901, 10, -4 }, { -18913, 10, -4 }, { -41231, 10, -4 }, { -41548, 10, -4 }, { -47841, 10, -4 }, { -6221, 10, -3 }, { -48133, 10, -4 }, { 13944, 10, -4 }, { 26562, 10, -4 }, { 37294, 10, -4 }, { 19209, 10, -4 }, { 31537, 10, -4 }, { 21127, 10, -4 }, { 49233, 10, -4 }, { 676, 10, -3 }, { 46437, 10, -4 }, { -16458, 10, -4 }, { -7775, 10, -4 }, { -48758, 10, -4 }, { -39005, 10, -4 }, { 6402, 10, -4 }, { -62949, 10, -4 }, { -66467, 10, -4 }, { -68423, 10, -4 }, { -4687, 10, -3 }, { 33236, 10, -4 }, { 30361, 10, -4 }, { 40688, 10, -4 }, { 21751, 10, -4 }, { 12716, 10, -4 }, { 30231, 10, -4 }, { 52731, 10, -4 }, { -468, 10, -4 }, { 41053, 10, -4 }, { 56649, 10, -4 } }, y { { -637, 10, -3 }, { -22179, 10, -4 }, { -24096, 10, -4 }, { -4376, 10, -4 }, { -18272, 10, -4 }, { -3809, 10, -4 }, { 19413, 10, -4 }, { 53696, 10, -4 }, { 35836, 10, -4 }, { -9253, 10, -4 }, { -9574, 10, -4 }, { 11558, 10, -4 }, { -23735, 10, -4 }, { -43802, 10, -4 }, { -3684, 10, -4 }, { -14165, 10, -4 }, { -17107, 10, -4 }, { -6089, 10, -4 }, { 3441, 10, -4 }, { 245, 10, -4 }, { 4814, 10, -4 }, { -10432, 10, -4 }, { -4891, 10, -4 }, { -689, 10, -4 }, { -10764, 10, -4 }, { 3256, 10, -3 }, { 3801, 10, -3 }, { 31819, 10, -4 }, { -8018, 10, -4 }, { 4056, 10, -3 }, { -30647, 10, -4 }, { 6709, 10, -4 }, { -229, 10, -2 }, { 1413, 10, -4 }, { 14089, 10, -4 }, { -9758, 10, -4 }, { 15368, 10, -4 }, { 394, 10, -3 }, { -1062, 10, -4 }, { -6998, 10, -4 }, { 48551, 10, -4 }, { 37274, 10, -4 }, { 32575, 10, -4 }, { 41829, 10, -4 }, { 26617, 10, -4 }, { 26437, 10, -4 }, { 1273, 10, -4 }, { 58637, 10, -4 }, { -49172, 10, -4 }, { -48776, 10, -4 } }, z { { -25548, 10, -4 }, { 7294, 10, -4 }, { 16744, 10, -4 }, { 24817, 10, -4 }, { 1436, 10, -3 }, { -20834, 10, -4 }, { -598, 10, -4 }, { 3888, 10, -4 }, { -4782, 10, -4 }, { 807, 10, -4 }, { -43, 10, -4 }, { 246, 10, -3 }, { -3947, 10, -4 }, { -3878, 10, -4 }, { -929, 10, -3 }, { -465, 10, -3 }, { 6882, 10, -4 }, { 1912, 10, -4 }, { -21608, 10, -4 }, { -8067, 10, -4 }, { -7282, 10, -4 }, { 14149, 10, -4 }, { -8687, 10, -4 }, { -1622, 10, -4 }, { 515, 10, -4 }, { 4179, 10, -4 }, { -2975, 10, -4 }, { 19297, 10, -4 }, { 6851, 10, -4 }, { 576, 10, -4 }, { -919, 10, -4 }, { -7163, 10, -4 }, { -11216, 10, -4 }, { -29599, 10, -4 }, { -22019, 10, -4 }, { 9888, 10, -4 }, { -10123, 10, -4 }, { 2751, 10, -4 }, { -14118, 10, -4 }, { 33227, 10, -4 }, { -521, 10, -4 }, { -13852, 10, -4 }, { -381, 10, -4 }, { 23708, 10, -4 }, { 24033, 10, -4 }, { 22152, 10, -4 }, { 1113, 10, -3 }, { 1476, 10, -4 }, { -8723, 10, -4 }, { -136, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0391D9BA00000001" }, { 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 { 720015, 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 { 81574, 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 { "10688039 33 18337952273483034916", "11135926 11 18265608974000183916", "11456790 92 18261116206554153833", "11545043 162 17749108894168312467", "11991303 11 17256261349971170212", "12156800 1 17690523456864908080", "12160290 23 17696494887899673572", "12342043 65 17968109663270583779", "12422481 6 17416407563055181630", "12516196 113 18411415086516056422", "12645989 146 18342167830997220775", "12788726 201 18192140500516816450", "13134695 92 18412818097422212996", "13583140 156 18265055914865626943", "13590594 115 18341047419821062056", "13782708 43 17968101940967137539", "14114211 80 17398131815760131053", "14866123 147 17328582822326247466", "14950920 106 18269290091848452835", "15081414 286 18411702084830856530", "15295992 7 18333728044340500767", "15351339 4 17753313289061963139", "15419008 47 18040716931469996141", "16993438 75 17907851812830717917", "17980427 23 16988553632781508318", "1813 80 18130795512423644846", "18335252 114 18268410371008801813", "21033648 29 17968361438458420717", "21033650 10 15050915094763019995", "22122407 14 18342751702348179513", "23175994 123 18337106778689509871", "23559900 14 18335133202683656755", "249057 25 17775284980881813483", "4015057 19 18337942489405421615", "437815 12 18334577897671912510", "508180 173 17979882001193871285", "513202 73 17912928275728876710", "58902169 19 17987497296416599837", "6823239 73 16877657985151999430", "7399639 24 17470453301114869074", "79837 15 17332243096735008840", "9981440 41 17548113984880158192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57967, 10, -2 }, { 1289, 10, -2 }, { 544, 10, -2 }, { 18, 10, -1 }, { 508, 10, -2 }, { 75, 10, -1 }, { 5, 10, -2 }, { -1059, 10, -2 }, { -193, 10, -2 }, { -84, 10, -1 }, { -1, 10, 0 }, { 261, 10, -2 }, { -36, 10, -2 }, { 16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1206537, 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 { 3335, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 136, 128, 28, 15, 121, 109, 141, 92, 94, 116, 139, 17, 36, 110, 122, 103, 112, 71, 117, 129, 67, 102, 135, 76, 43, 120, 133, 60, 140, 123, 4, 16, 131, 77, 65, 87, 114, 132, 134, 137, 50, 86, 130, 61, 83, 107, 126, 105, 91, 34, 20, 108, 90, 44, 100, 93, 111, 12, 30, 119, 127, 72, 125, 32, 18, 74, 78, 118, 81, 63, 47, 64, 115, 97, 46, 52, 95, 138, 104, 56, 10, 84, 68, 48, 106, 55, 39, 96, 40, 124, 19, 3, 113, 41, 58, 8, 98, 75, 62, 54, 33, 85, 26, 25, 66, 53, 80, 45, 89, 49, 101, 2, 99, 24, 79, 70, 9, 69, 82, 37, 88, 42, 59, 14, 5, 73, 51, 21, 11, 29, 31, 22, 35, 23, 27, 13, 7, 6, 57, 38 } } } } }, 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 { "35", "1 -0.45", "10 -0.39", "11 -0.65", "12 -0.51", "13 -0.57", "14 -0.88", "15 0.44", "16 0.28", "17 0.58", "18 0.12", "19 0.37", "2 -0.08", "20 -0.28", "21 0.14", "22 0.71", "23 0.63", "24 0.54", "25 0.14", "26 0.34", "29 -0.11", "3 -0.57", "30 0.66", "31 0.46", "36 0.37", "4 -0.65", "40 0.5", "47 0.15", "48 0.5", "49 0.4", "5 -0.57", "50 0.4", "6 -0.57", "7 -0.22", "8 -0.65", "9 -0.57" } }, { 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 { 86, 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 { "16", "1 11 donor", "1 12 acceptor", "1 14 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "3 13 14 31 cation", "3 26 27 28 hydrophobe", "3 4 5 22 anion", "3 8 9 30 anion", "4 10 15 16 17 rings", "5 2 13 25 29 31 rings", "6 1 10 15 18 19 20 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }