PC-Compounds ::= { { id { id cid 60185046 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 35, 36, 36, 36 }, aid2 { 16, 20, 65, 31, 36, 9, 10, 16, 11, 14, 19, 13, 18, 24, 34, 35, 9, 10, 11, 12, 37, 38, 39, 40, 41, 42, 13, 15, 14, 20, 43, 18, 23, 17, 21, 22, 44, 27, 29, 45, 46, 47, 48, 25, 49, 50, 26, 51, 52, 30, 53, 54, 55, 56, 28, 57, 58, 28, 59, 60, 31, 61, 62, 63, 32, 33, 31, 64, 34, 66, 35, 67, 68, 69, 70, 71, 72 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 20, below 43, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -38321, 10, -4 }, { 3944, 10, -3 }, { -8996, 10, -4 }, { -22999, 10, -4 }, { 20343, 10, -4 }, { 18911, 10, -4 }, { 63859, 10, -4 }, { -3682, 10, -4 }, { -17697, 10, -4 }, { -10166, 10, -4 }, { 6237, 10, -4 }, { 2509, 10, -4 }, { 15953, 10, -4 }, { 25781, 10, -4 }, { -3082, 10, -4 }, { -3569, 10, -3 }, { -46524, 10, -4 }, { 7495, 10, -4 }, { 22465, 10, -4 }, { 2971, 10, -3 }, { -59011, 10, -4 }, { -49429, 10, -4 }, { -1587, 10, -3 }, { 32033, 10, -4 }, { -67213, 10, -4 }, { -57593, 10, -4 }, { 5823, 10, -4 }, { -70309, 10, -4 }, { 36956, 10, -4 }, { -1766, 10, -3 }, { -6968, 10, -4 }, { 43717, 10, -4 }, { 43632, 10, -4 }, { 5704, 10, -3 }, { 56959, 10, -4 }, { 2345, 10, -4 }, { -21423, 10, -4 }, { -19238, 10, -4 }, { -7944, 10, -4 }, { -9198, 10, -4 }, { 5883, 10, -4 }, { 3023, 10, -4 }, { 34917, 10, -4 }, { -43015, 10, -4 }, { 18577, 10, -4 }, { 17004, 10, -4 }, { 34309, 10, -4 }, { 21201, 10, -4 }, { -56317, 10, -4 }, { -654, 10, -2 }, { -55049, 10, -4 }, { -40149, 10, -4 }, { -24377, 10, -4 }, { 32811, 10, -4 }, { 39787, 10, -4 }, { 33305, 10, -4 }, { -76632, 10, -4 }, { -62094, 10, -4 }, { -51518, 10, -4 }, { -60215, 10, -4 }, { 14432, 10, -4 }, { -76977, 10, -4 }, { -75673, 10, -4 }, { -27556, 10, -4 }, { 41889, 10, -4 }, { 38841, 10, -4 }, { 38676, 10, -4 }, { 62763, 10, -4 }, { 62613, 10, -4 }, { -1071, 10, -4 }, { 10009, 10, -4 }, { 632, 10, -3 } }, y { { -16057, 10, -4 }, { 9506, 10, -4 }, { 59258, 10, -4 }, { -11457, 10, -4 }, { -15814, 10, -4 }, { 21493, 10, -4 }, { -28916, 10, -4 }, { -7564, 10, -4 }, { -8037, 10, -4 }, { -1276, 10, -3 }, { -17332, 10, -4 }, { 6681, 10, -4 }, { 8321, 10, -4 }, { -2199, 10, -4 }, { 19117, 10, -4 }, { -13043, 10, -4 }, { -10723, 10, -4 }, { 28312, 10, -4 }, { -20267, 10, -4 }, { -675, 10, -4 }, { -48, 10, -2 }, { -23648, 10, -4 }, { 23732, 10, -4 }, { 27597, 10, -4 }, { -15053, 10, -4 }, { -33701, 10, -4 }, { 41841, 10, -4 }, { -27421, 10, -4 }, { -23292, 10, -4 }, { 37238, 10, -4 }, { 46143, 10, -4 }, { -16509, 10, -4 }, { -32883, 10, -4 }, { -19661, 10, -4 }, { -35303, 10, -4 }, { 6788, 10, -3 }, { 1395, 10, -4 }, { -15983, 10, -4 }, { -23119, 10, -4 }, { -6381, 10, -4 }, { -15748, 10, -4 }, { -27736, 10, -4 }, { -883, 10, -4 }, { -3213, 10, -4 }, { -13022, 10, -4 }, { -29618, 10, -4 }, { -9876, 10, -4 }, { 1885, 10, -4 }, { 3511, 10, -4 }, { -565, 10, -4 }, { -21137, 10, -4 }, { -28452, 10, -4 }, { 17004, 10, -4 }, { 3494, 10, -3 }, { 20122, 10, -4 }, { 32493, 10, -4 }, { -10412, 10, -4 }, { -18022, 10, -4 }, { -37652, 10, -4 }, { -42237, 10, -4 }, { 48377, 10, -4 }, { -2468, 10, -3 }, { -34758, 10, -4 }, { 40737, 10, -4 }, { 10364, 10, -4 }, { -8956, 10, -4 }, { -38409, 10, -4 }, { -14652, 10, -4 }, { -42694, 10, -4 }, { 779, 10, -2 }, { 64991, 10, -4 }, { 68614, 10, -4 } }, z { { -17073, 10, -4 }, { 26432, 10, -4 }, { -8896, 10, -4 }, { -596, 10, -4 }, { 8432, 10, -4 }, { 4729, 10, -4 }, { -1317, 10, -3 }, { 5894, 10, -4 }, { 12443, 10, -4 }, { -719, 10, -3 }, { 12727, 10, -4 }, { 4568, 10, -4 }, { 6838, 10, -4 }, { 10816, 10, -4 }, { 766, 10, -4 }, { -5441, 10, -4 }, { 4688, 10, -4 }, { 1017, 10, -4 }, { -533, 10, -3 }, { 25555, 10, -4 }, { -1877, 10, -4 }, { 12346, 10, -4 }, { -2971, 10, -4 }, { 5031, 10, -4 }, { -9699, 10, -4 }, { 4242, 10, -4 }, { -2178, 10, -4 }, { -1344, 10, -4 }, { -8074, 10, -4 }, { -6186, 10, -4 }, { -5776, 10, -4 }, { -18156, 10, -4 }, { -538, 10, -4 }, { -20285, 10, -4 }, { -3455, 10, -4 }, { -8292, 10, -4 }, { 16517, 10, -4 }, { 19812, 10, -4 }, { -9922, 10, -4 }, { -16024, 10, -4 }, { 23591, 10, -4 }, { 11322, 10, -4 }, { 4918, 10, -4 }, { 1186, 10, -3 }, { -12596, 10, -4 }, { -7181, 10, -4 }, { 29333, 10, -4 }, { 31965, 10, -4 }, { -8509, 10, -4 }, { 5984, 10, -4 }, { 21435, 10, -4 }, { 15653, 10, -4 }, { -3396, 10, -4 }, { -303, 10, -3 }, { 3335, 10, -4 }, { 14713, 10, -4 }, { -12862, 10, -4 }, { -18905, 10, -4 }, { -3988, 10, -4 }, { 10599, 10, -4 }, { -1664, 10, -4 }, { 6924, 10, -4 }, { -7466, 10, -4 }, { -9025, 10, -4 }, { 35802, 10, -4 }, { -24222, 10, -4 }, { 7372, 10, -4 }, { -28024, 10, -4 }, { 2125, 10, -4 }, { -11093, 10, -4 }, { -15565, 10, -4 }, { 1889, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039659D600000001" }, { 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 { 977814, 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 { 66153, 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 { "10258939 38 18340197515198697034", "10411042 1 18410294692250716143", "10815517 723 18126578829876656145", "11062273 19 17976256056632038957", "11297750 10 18272081653081372506", "11331351 85 18202843266907911609", "11386260 185 18338782517027203213", "11445158 3 17060334102892444934", "11991303 11 17612595522932857141", "12522641 68 16968867147511656237", "12788726 201 18116154355253156011", "12988421 55 16481858074882817010", "13009979 54 17988373619752399083", "13540713 4 18056740071646034672", "13617811 41 18337396054039058076", "13673619 4 17917435293928492642", "13690498 29 18270966722331580622", "13782708 43 17988641848496677818", "13785724 45 18411140251468445503", "14068700 675 18261399910049185422", "14114206 34 17676778556642877985", "14556957 393 18117869649643553182", "14918310 93 17846232076401619988", "15081414 286 18337950211809282749", "15198563 99 18266465312762835733", "15324884 4 17699823178437656962", "15420108 30 17404843239257636608", "15444296 8 18341616954212335783", "15664445 248 18266466597100903580", "15876981 60 18189632557137239959", "16087824 20 18048883992842931321", "16090146 7 16614482941078547250", "1813 80 18411979165386260011", "18365409 1 17903083235232983509", "19301676 85 16036629068403586847", "1979834 28 18126837416233557489", "21049683 271 18272378594293753634", "21365058 113 18338527416827614887", "21639891 77 17985542244193373746", "22182313 1 18057020464185601786", "22311459 1 18194686105467501581", "23559900 14 18337392764120775299", "24180151 248 18413674617397351660", "24771750 20 17467645122579355276", "255183 451 18342179998877089759", "3103668 31 18190739722782398093", "3388396 114 18045536160002760132", "4066623 53 18409450276131890156", "4144715 1 18262238945560323075", "4394409 98 17466816065839040940", "6700243 42 17769970920514433782", "70251023 43 18411141324836158594", "9658208 31 17836069079735928464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70333, 10, -2 }, { 1366, 10, -2 }, { 763, 10, -2 }, { 164, 10, -2 }, { 1187, 10, -2 }, { 1595, 10, -2 }, { -49, 10, -2 }, { -2282, 10, -2 }, { 384, 10, -2 }, { -195, 10, -2 }, { 291, 10, -2 }, { -191, 10, -2 }, { -52, 10, -2 }, { 251, 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 { 1535607, 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 { 3814, 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, 35, 12, 31, 34, 32, 25, 18, 17, 28, 16, 19, 21, 36, 13, 27, 11, 37, 9, 5, 29, 22, 7, 8, 4, 15, 26, 2, 33, 30, 24, 10, 23, 14, 6, 3, 20 } } } } }, 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 -0.57", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "16 0.57", "17 0.06", "18 -0.15", "19 0.41", "2 -0.68", "20 0.28", "23 -0.15", "24 0.26", "27 -0.15", "29 -0.14", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 -0.15", "34 0.16", "35 0.16", "36 0.28", "4 -0.51", "5 -0.81", "53 0.15", "6 0.05", "61 0.15", "64 0.15", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "8 0.16", "9 0.22" } }, { 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 { 84, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 6 12 13 15 18 rings", "6 15 18 23 27 30 31 rings", "6 17 21 22 25 26 28 rings", "6 5 8 11 12 13 14 rings", "6 7 29 32 33 34 35 rings" } } }, count { heavy-atom 36, 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 1 } } }