PC-Compounds ::= { { id { id cid 52669093 }, 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, 62, 63 }, element { cl, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 14, 19, 21, 9, 10, 14, 11, 12, 16, 13, 19, 43, 21, 25, 59, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 15, 39, 17, 18, 40, 21, 41, 42, 44, 45, 46, 47, 48, 49, 20, 22, 50, 51, 23, 24, 52, 53, 54, 55, 56, 57, 58, 26, 27, 28, 29, 60, 30, 61, 30, 62, 63 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 7, top 14, bottom 15, below 39, parity clockwise, type tetrahedral } }, 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, 62, 63 }, conformers { { x { { 68668, 10, -4 }, { -36303, 10, -4 }, { -44635, 10, -4 }, { 34609, 10, -4 }, { -15252, 10, -4 }, { 12831, 10, -4 }, { -46269, 10, -4 }, { 47417, 10, -4 }, { -5927, 10, -4 }, { -10433, 10, -4 }, { 8039, 10, -4 }, { 3584, 10, -4 }, { -32426, 10, -4 }, { -28256, 10, -4 }, { -30351, 10, -4 }, { 26301, 10, -4 }, { -38397, 10, -4 }, { -34422, 10, -4 }, { -51316, 10, -4 }, { -66246, 10, -4 }, { 36385, 10, -4 }, { -69972, 10, -4 }, { -85157, 10, -4 }, { -63253, 10, -4 }, { 58917, 10, -4 }, { 69287, 10, -4 }, { 5976, 10, -3 }, { 80499, 10, -4 }, { 70973, 10, -4 }, { 81343, 10, -4 }, { -8967, 10, -4 }, { -5669, 10, -4 }, { -10406, 10, -4 }, { -17292, 10, -4 }, { 7754, 10, -4 }, { 14766, 10, -4 }, { 7054, 10, -4 }, { 3154, 10, -4 }, { -27476, 10, -4 }, { -19719, 10, -4 }, { 27105, 10, -4 }, { 29008, 10, -4 }, { -52622, 10, -4 }, { -49186, 10, -4 }, { -35299, 10, -4 }, { -36681, 10, -4 }, { -45106, 10, -4 }, { -28816, 10, -4 }, { -32289, 10, -4 }, { -69637, 10, -4 }, { -71282, 10, -4 }, { -66722, 10, -4 }, { -90122, 10, -4 }, { -87972, 10, -4 }, { -89047, 10, -4 }, { -52346, 10, -4 }, { -66278, 10, -4 }, { -6597, 10, -3 }, { 47475, 10, -4 }, { 52236, 10, -4 }, { 88669, 10, -4 }, { 71644, 10, -4 }, { 90073, 10, -4 } }, y { { 22631, 10, -4 }, { 1459, 10, -4 }, { -6144, 10, -4 }, { -18228, 10, -4 }, { -2449, 10, -4 }, { -6031, 10, -4 }, { 6157, 10, -4 }, { 844, 10, -4 }, { -2462, 10, -4 }, { -9545, 10, -4 }, { 2002, 10, -4 }, { -4894, 10, -4 }, { 98, 10, -2 }, { 257, 10, -3 }, { 24934, 10, -4 }, { -1888, 10, -4 }, { 30754, 10, -4 }, { 32042, 10, -4 }, { -1588, 10, -4 }, { -4093, 10, -4 }, { -7604, 10, -4 }, { -11667, 10, -4 }, { -13315, 10, -4 }, { -25413, 10, -4 }, { -923, 10, -4 }, { 8406, 10, -4 }, { -12307, 10, -4 }, { 635, 10, -3 }, { -14365, 10, -4 }, { -5035, 10, -4 }, { 4137, 10, -4 }, { -12684, 10, -4 }, { -20243, 10, -4 }, { -8123, 10, -4 }, { 12654, 10, -4 }, { 967, 10, -4 }, { -11132, 10, -4 }, { 5478, 10, -4 }, { 5958, 10, -4 }, { 26947, 10, -4 }, { 9015, 10, -4 }, { -6165, 10, -4 }, { 9087, 10, -4 }, { 29347, 10, -4 }, { 26594, 10, -4 }, { 41567, 10, -4 }, { 30882, 10, -4 }, { 28059, 10, -4 }, { 42766, 10, -4 }, { -9638, 10, -4 }, { 5653, 10, -4 }, { -6001, 10, -4 }, { -3554, 10, -4 }, { -18478, 10, -4 }, { -19113, 10, -4 }, { -24506, 10, -4 }, { -30871, 10, -4 }, { -3149, 10, -3 }, { 9319, 10, -4 }, { -20025, 10, -4 }, { 1352, 10, -3 }, { -23225, 10, -4 }, { -6638, 10, -4 } }, z { { -8026, 10, -4 }, { -17887, 10, -4 }, { 24802, 10, -4 }, { -1492, 10, -4 }, { -8879, 10, -4 }, { -13279, 10, -4 }, { 5149, 10, -4 }, { -6325, 10, -4 }, { 2431, 10, -4 }, { -2072, 10, -3 }, { -1934, 10, -4 }, { -24652, 10, -4 }, { 3955, 10, -4 }, { -8604, 10, -4 }, { 2767, 10, -4 }, { -17178, 10, -4 }, { -8909, 10, -4 }, { 15722, 10, -4 }, { 15561, 10, -4 }, { 14037, 10, -4 }, { -7364, 10, -4 }, { 1203, 10, -4 }, { 301, 10, -4 }, { 695, 10, -4 }, { 1733, 10, -4 }, { 1756, 10, -4 }, { 9747, 10, -4 }, { 9795, 10, -4 }, { 17786, 10, -4 }, { 1781, 10, -3 }, { 10532, 10, -4 }, { 6394, 10, -4 }, { -18293, 10, -4 }, { -29134, 10, -4 }, { -4607, 10, -4 }, { 666, 10, -3 }, { -32976, 10, -4 }, { -28238, 10, -4 }, { 12848, 10, -4 }, { 935, 10, -4 }, { -18038, 10, -4 }, { -2692, 10, -3 }, { -2207, 10, -4 }, { -7757, 10, -4 }, { -18535, 10, -4 }, { -9547, 10, -4 }, { 17829, 10, -4 }, { 24245, 10, -4 }, { 15064, 10, -4 }, { 22874, 10, -4 }, { 14258, 10, -4 }, { -7599, 10, -4 }, { 313, 10, -4 }, { -8939, 10, -4 }, { 8741, 10, -4 }, { 452, 10, -4 }, { -8308, 10, -4 }, { 9394, 10, -4 }, { -11959, 10, -4 }, { 10367, 10, -4 }, { 9929, 10, -4 }, { 24034, 10, -4 }, { 24069, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0323AAA500000001" }, { 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 { 717891, 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 { 50745, 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 { "10 15 17132116840387963119", "10290309 65 17417535700513632463", "10369192 42 15410898457329682653", "106641 1 17632579375107911819", "10674148 151 13262390086257309663", "11135609 201 16487251062736028591", "11135926 11 15647050452842443019", "11393246 34 15864068745642873174", "11408170 108 17023181578935786867", "12107698 1 18410858780412753777", "12596602 18 18040436564605838904", "12760667 363 14201401564619460820", "13073987 5 18270401581554226878", "13782708 43 15864076468537162932", "13914758 101 13262391172541175935", "14251764 18 17989205966611871910", "15183329 4 17275095129430451312", "15188451 53 17603307050522449239", "15230672 131 8142087533430526929", "15347590 135 18343303652004151955", "15510800 12 14562824213523731496", "16126227 98 16056880251625308487", "1768 4 16200145521687157114", "19377110 9 18410296916990729494", "21307412 95 12973894714702188721", "21315764 119 9295290547378344208", "22122407 14 18340770429671397560", "249057 25 17894925021978740548", "249057 3 9079113362770386895", "312425 54 17313668136136798016", "3383291 50 15213022669314035841", "3663271 9 18186520973848971000", "397830 11 18341051826657922438", "4112364 45 17560797801501857264", "4403749 210 17203331088254905783", "44317340 157 12103840173148835410", "504579 68 7925915894088455114", "5104073 3 18269276746915396234", "5265222 85 9294989272291532729", "5758199 1 16200435771176668663", "58902169 19 10735872881525068162", "59682541 35 17989205975085963683", "59682541 52 10592046865286852614", "6126387 218 16298379175977750541", "6703917 75 10519991478878082325", "9689198 14 14548746100932600283", "9953998 17 17775008994868415707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58172, 10, -2 }, { 2635, 10, -2 }, { 245, 10, -2 }, { 204, 10, -2 }, { 1957, 10, -2 }, { 204, 10, -2 }, { -16, 10, -2 }, { -594, 10, -2 }, { 1319, 10, -2 }, { -289, 10, -2 }, { 35, 10, -2 }, { 9, 10, -2 }, { -26, 10, -2 }, { -132, 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 { 1175171, 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 { 3402, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 10, 104, 68, 27, 52, 132, 128, 117, 9, 131, 20, 82, 15, 73, 87, 67, 81, 119, 100, 120, 36, 13, 37, 53, 136, 64, 62, 23, 105, 137, 69, 94, 124, 80, 114, 140, 12, 116, 25, 16, 91, 43, 123, 118, 102, 28, 138, 71, 77, 122, 84, 112, 134, 59, 48, 18, 75, 45, 108, 99, 72, 61, 70, 110, 22, 125, 40, 133, 113, 66, 24, 115, 56, 139, 30, 88, 89, 90, 95, 101, 63, 3, 35, 32, 96, 85, 74, 55, 93, 51, 42, 135, 76, 127, 126, 17, 109, 11, 44, 31, 60, 92, 107, 38, 49, 6, 103, 106, 34, 79, 97, 98, 39, 26, 58, 8, 50, 29, 19, 46, 121, 7, 47, 86, 54, 57, 129, 4, 111, 33, 83, 65, 130, 14, 5, 41, 21, 2 } } } } }, 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 { "30", "1 -0.18", "10 0.3", "11 0.27", "12 0.27", "13 0.36", "14 0.57", "16 0.33", "19 0.57", "2 -0.57", "20 0.06", "21 0.57", "25 0.12", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "43 0.37", "5 -0.66", "59 0.37", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.73", "8 -0.55", "9 0.3" } }, { 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 { 122, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "3 15 17 18 hydrophobe", "3 22 23 24 hydrophobe", "6 25 26 27 28 29 30 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }