PC-Compounds ::= { { id { id cid 68580361 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 16, 28, 16, 19, 8, 9, 11, 19, 29, 30, 7, 9, 10, 8, 13, 14, 16, 12, 32, 33, 19, 34, 35, 15, 20, 17, 36, 18, 37, 21, 22, 18, 38, 39, 23, 40, 24, 25, 26, 41, 24, 42, 43, 27, 44, 27, 45, 46, 31, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 1618, 10, -4 }, { -6193, 10, -4 }, { 29192, 10, -4 }, { 19831, 10, -4 }, { 42805, 10, -4 }, { 589, 10, -4 }, { 10823, 10, -4 }, { 22792, 10, -4 }, { 6437, 10, -4 }, { -14078, 10, -4 }, { 29493, 10, -4 }, { -22718, 10, -4 }, { 11051, 10, -4 }, { 35028, 10, -4 }, { -33228, 10, -4 }, { 93, 10, -4 }, { 23217, 10, -4 }, { 35008, 10, -4 }, { 33702, 10, -4 }, { -19952, 10, -4 }, { -41042, 10, -4 }, { -36155, 10, -4 }, { -27636, 10, -4 }, { -38116, 10, -4 }, { -51552, 10, -4 }, { -46635, 10, -4 }, { -54318, 10, -4 }, { -4295, 10, -4 }, { 47336, 10, -4 }, { 48341, 10, -4 }, { -1436, 10, -4 }, { -16966, 10, -4 }, { -15293, 10, -4 }, { 38276, 10, -4 }, { 25327, 10, -4 }, { 1966, 10, -4 }, { 4426, 10, -3 }, { 23453, 10, -4 }, { 44346, 10, -4 }, { -11936, 10, -4 }, { -30695, 10, -4 }, { -25497, 10, -4 }, { -43994, 10, -4 }, { -57688, 10, -4 }, { -48802, 10, -4 }, { -62475, 10, -4 }, { -15113, 10, -4 }, { -18, 10, -4 }, { 58215, 10, -4 }, { 42851, 10, -4 }, { 44592, 10, -4 }, { 45013, 10, -4 }, { 45287, 10, -4 }, { 59261, 10, -4 }, { 9359, 10, -4 }, { -5508, 10, -4 }, { -5802, 10, -4 } }, y { { -20362, 10, -4 }, { -13318, 10, -4 }, { -721, 10, -3 }, { 2877, 10, -4 }, { -23244, 10, -4 }, { 13873, 10, -4 }, { 2318, 10, -3 }, { 16023, 10, -4 }, { 1479, 10, -4 }, { 17082, 10, -4 }, { -7911, 10, -4 }, { 12682, 10, -4 }, { 37047, 10, -4 }, { 22067, 10, -4 }, { 3526, 10, -4 }, { -10947, 10, -4 }, { 43227, 10, -4 }, { 35831, 10, -4 }, { -1262, 10, -3 }, { 18068, 10, -4 }, { -218, 10, -4 }, { -1995, 10, -4 }, { 14386, 10, -4 }, { 5304, 10, -4 }, { -9374, 10, -4 }, { -11079, 10, -4 }, { -1476, 10, -3 }, { -33235, 10, -4 }, { -28351, 10, -4 }, { -30064, 10, -4 }, { -41966, 10, -4 }, { 13402, 10, -4 }, { 27965, 10, -4 }, { -4205, 10, -4 }, { -16258, 10, -4 }, { 42984, 10, -4 }, { 16397, 10, -4 }, { 53919, 10, -4 }, { 40833, 10, -4 }, { 25255, 10, -4 }, { 343, 10, -4 }, { 18604, 10, -4 }, { 2574, 10, -4 }, { -12396, 10, -4 }, { -15283, 10, -4 }, { -21833, 10, -4 }, { -32086, 10, -4 }, { -37778, 10, -4 }, { -27343, 10, -4 }, { -2293, 10, -3 }, { -38915, 10, -4 }, { -40484, 10, -4 }, { -25583, 10, -4 }, { -29737, 10, -4 }, { -42999, 10, -4 }, { -37433, 10, -4 }, { -51912, 10, -4 } }, z { { -3027, 10, -4 }, { -23503, 10, -4 }, { 16431, 10, -4 }, { -725, 10, -3 }, { 6683, 10, -4 }, { -8498, 10, -4 }, { -5156, 10, -4 }, { -4434, 10, -4 }, { -9719, 10, -4 }, { -10377, 10, -4 }, { -7545, 10, -4 }, { 1032, 10, -4 }, { -2668, 10, -4 }, { -1335, 10, -4 }, { -685, 10, -4 }, { -12954, 10, -4 }, { 444, 10, -4 }, { 1096, 10, -4 }, { 6297, 10, -4 }, { 13601, 10, -4 }, { 10506, 10, -4 }, { -13261, 10, -4 }, { 24605, 10, -4 }, { 23083, 10, -4 }, { 8789, 10, -4 }, { -14784, 10, -4 }, { -378, 10, -3 }, { -5096, 10, -4 }, { 19563, 10, -4 }, { -4992, 10, -4 }, { 6935, 10, -4 }, { -20224, 10, -4 }, { -11328, 10, -4 }, { -12951, 10, -4 }, { -13248, 10, -4 }, { -3115, 10, -4 }, { -792, 10, -4 }, { 2377, 10, -4 }, { 3535, 10, -4 }, { 15045, 10, -4 }, { -22315, 10, -4 }, { 34383, 10, -4 }, { 31822, 10, -4 }, { 1725, 10, -3 }, { -24562, 10, -4 }, { -4972, 10, -4 }, { -6384, 10, -4 }, { -14099, 10, -4 }, { 20124, 10, -4 }, { 27924, 10, -4 }, { 20317, 10, -4 }, { -4803, 10, -4 }, { -14442, 10, -4 }, { -4377, 10, -4 }, { 846, 10, -3 }, { 16033, 10, -4 }, { 568, 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 "0416740900000002" }, { 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 { 846858, 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 { 35641, 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 { "10369192 42 11742686968305834066", "1100329 8 18409440423118697159", "12107183 9 18197227945024177017", "12156800 1 13145115836388308211", "12422481 6 17558265415326625686", "12633257 1 18267039270838482521", "12788726 201 17488478536354294633", "13009979 54 17988931020165052864", "13140716 1 18268147552806164932", "14117953 113 18126849292367023421", "14178342 30 17915470389234263449", "14341114 328 17559975345255110497", "14739800 52 17273966025219608416", "14787075 74 17700699729607378061", "14955137 171 18267307539044264254", "17349148 13 18343867714596630567", "18603816 31 15939189721158405840", "20028762 73 18272930522929214071", "20739085 24 18338530667817456756", "21796203 349 18119558490866311874", "23559900 14 17167861963174625197", "3380486 145 17975983055330352053", "392239 28 17346022420914239667", "469060 322 18195514914001904538", "5104073 3 18340780299268509913", "56638632 33 18269540771323705409", "6287921 2 17631750274214696423", "9896288 288 17763165957620188866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6104, 10, -1 }, { 1002, 10, -2 }, { 506, 10, -2 }, { 184, 10, -2 }, { 411, 10, -2 }, { 13, 10, -2 }, { -68, 10, -2 }, { -477, 10, -2 }, { -254, 10, -2 }, { -687, 10, -2 }, { -57, 10, -2 }, { 122, 10, -2 }, { -37, 10, -2 }, { -198, 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 { 1332739, 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 { 3349, 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 { 2, 16, 29, 49, 6, 110, 32, 44, 103, 123, 124, 106, 108, 75, 117, 100, 136, 89, 114, 68, 50, 111, 22, 96, 39, 13, 119, 95, 5, 57, 60, 126, 118, 120, 63, 65, 4, 99, 92, 132, 1, 102, 90, 41, 137, 104, 20, 125, 3, 33, 88, 80, 115, 109, 112, 66, 129, 97, 131, 30, 87, 28, 76, 27, 116, 93, 42, 10, 38, 113, 23, 133, 21, 79, 47, 128, 7, 51, 71, 12, 86, 58, 122, 36, 82, 107, 94, 73, 134, 67, 26, 70, 48, 135, 91, 31, 34, 98, 85, 54, 81, 78, 8, 83, 55, 18, 53, 84, 15, 138, 74, 64, 59, 14, 43, 101, 24, 40, 69, 62, 127, 11, 52, 61, 35, 17, 25, 121, 37, 46, 105, 130, 45, 72, 77, 19, 9, 56 } } } } }, 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 { "38", "1 -0.43", "10 0.32", "11 0.32", "12 -0.14", "13 -0.15", "14 -0.15", "16 0.81", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.3", "3 -0.57", "30 0.3", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "6 -0.18", "8 -0.15", "9 -0.24" } }, { 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 { 8, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 4 6 7 8 9 rings", "6 12 15 20 21 23 24 rings", "6 15 21 22 25 26 27 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 31, 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 } } }