PC-Compounds ::= { { id { id cid 60193989 }, 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 { s, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 28, 31, 16, 23, 58, 30, 33, 10, 11, 16, 12, 14, 20, 15, 19, 42, 28, 32, 10, 11, 12, 13, 34, 35, 36, 37, 38, 39, 15, 17, 15, 23, 40, 18, 19, 26, 21, 22, 41, 27, 28, 43, 44, 24, 45, 46, 25, 47, 48, 49, 50, 25, 51, 52, 53, 54, 29, 55, 30, 56, 30, 57, 32, 59, 60, 61, 62, 63 }, order { single, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 23, below 40, 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 { { 48485, 10, -4 }, { -35966, 10, -4 }, { 39606, 10, -4 }, { -12438, 10, -4 }, { -21052, 10, -4 }, { 22488, 10, -4 }, { 18236, 10, -4 }, { 46371, 10, -4 }, { -2091, 10, -4 }, { -16037, 10, -4 }, { -8151, 10, -4 }, { 8532, 10, -4 }, { 3003, 10, -4 }, { 26875, 10, -4 }, { 16283, 10, -4 }, { -33581, 10, -4 }, { -351, 10, -3 }, { -44548, 10, -4 }, { 634, 10, -3 }, { 24953, 10, -4 }, { -47326, 10, -4 }, { -57618, 10, -4 }, { 30665, 10, -4 }, { -62164, 10, -4 }, { -655, 10, -2 }, { -16607, 10, -4 }, { 365, 10, -3 }, { 39634, 10, -4 }, { -19413, 10, -4 }, { -9427, 10, -4 }, { 62572, 10, -4 }, { 5952, 10, -3 }, { -1785, 10, -4 }, { -20491, 10, -4 }, { -17034, 10, -4 }, { -5149, 10, -4 }, { -7662, 10, -4 }, { 8049, 10, -4 }, { 6117, 10, -4 }, { 35851, 10, -4 }, { -41931, 10, -4 }, { 2706, 10, -3 }, { 20784, 10, -4 }, { 20101, 10, -4 }, { -4497, 10, -3 }, { -4133, 10, -3 }, { -56361, 10, -4 }, { -63108, 10, -4 }, { 35947, 10, -4 }, { 21979, 10, -4 }, { -6798, 10, -3 }, { -64323, 10, -4 }, { -62059, 10, -4 }, { -76236, 10, -4 }, { -24579, 10, -4 }, { 11847, 10, -4 }, { -29542, 10, -4 }, { 41978, 10, -4 }, { 72092, 10, -4 }, { 66582, 10, -4 }, { 2129, 10, -4 }, { 6076, 10, -4 }, { -595, 10, -3 } }, y { { -32497, 10, -4 }, { -19086, 10, -4 }, { 10704, 10, -4 }, { 57883, 10, -4 }, { -13939, 10, -4 }, { -15326, 10, -4 }, { 21875, 10, -4 }, { -14179, 10, -4 }, { -8832, 10, -4 }, { -10601, 10, -4 }, { -14027, 10, -4 }, { -18061, 10, -4 }, { 5879, 10, -4 }, { -1433, 10, -4 }, { 845, 10, -3 }, { -16304, 10, -4 }, { 17986, 10, -4 }, { -15181, 10, -4 }, { 2794, 10, -3 }, { -19105, 10, -4 }, { -28849, 10, -4 }, { -10817, 10, -4 }, { -15, 10, -3 }, { -31553, 10, -4 }, { -23709, 10, -4 }, { 21752, 10, -4 }, { 4141, 10, -3 }, { -20923, 10, -4 }, { 35191, 10, -4 }, { 44859, 10, -4 }, { -28271, 10, -4 }, { -18403, 10, -4 }, { 67314, 10, -4 }, { -1638, 10, -4 }, { -18924, 10, -4 }, { -24081, 10, -4 }, { -7277, 10, -4 }, { -16901, 10, -4 }, { -28621, 10, -4 }, { 99, 10, -3 }, { -7777, 10, -4 }, { 26677, 10, -4 }, { -11803, 10, -4 }, { -28697, 10, -4 }, { -28839, 10, -4 }, { -3679, 10, -3 }, { -5403, 10, -4 }, { -4203, 10, -4 }, { -9109, 10, -4 }, { 1515, 10, -4 }, { -27733, 10, -4 }, { -42225, 10, -4 }, { -29103, 10, -4 }, { -21891, 10, -4 }, { 14419, 10, -4 }, { 48449, 10, -4 }, { 3803, 10, -3 }, { 11354, 10, -4 }, { -33034, 10, -4 }, { -13907, 10, -4 }, { 67961, 10, -4 }, { 6528, 10, -3 }, { 77144, 10, -4 } }, z { { -388, 10, -4 }, { -18463, 10, -4 }, { 26265, 10, -4 }, { -7489, 10, -4 }, { -1775, 10, -4 }, { 7249, 10, -4 }, { 4886, 10, -4 }, { -18505, 10, -4 }, { 4921, 10, -4 }, { 11398, 10, -4 }, { -8366, 10, -4 }, { 11435, 10, -4 }, { 4132, 10, -4 }, { 10141, 10, -4 }, { 6509, 10, -4 }, { -6721, 10, -4 }, { 759, 10, -4 }, { 3426, 10, -4 }, { 138, 10, -3 }, { -6656, 10, -4 }, { 9785, 10, -4 }, { -3215, 10, -4 }, { 2494, 10, -3 }, { 753, 10, -3 }, { -5031, 10, -4 }, { -2856, 10, -4 }, { -1331, 10, -4 }, { -9454, 10, -4 }, { -559, 10, -3 }, { -4821, 10, -4 }, { -9211, 10, -4 }, { -1835, 10, -3 }, { -6533, 10, -4 }, { 15791, 10, -4 }, { 18443, 10, -4 }, { -11462, 10, -4 }, { -1696, 10, -3 }, { 22348, 10, -4 }, { 9647, 10, -4 }, { 4297, 10, -4 }, { 11049, 10, -4 }, { 6009, 10, -4 }, { -13702, 10, -4 }, { -8916, 10, -4 }, { 20482, 10, -4 }, { 5173, 10, -4 }, { -12644, 10, -4 }, { 3611, 10, -4 }, { 28396, 10, -4 }, { 31409, 10, -4 }, { 16006, 10, -4 }, { 649, 10, -3 }, { -1393, 10, -3 }, { -606, 10, -3 }, { -3556, 10, -4 }, { -606, 10, -4 }, { -8341, 10, -4 }, { 35672, 10, -4 }, { -7353, 10, -4 }, { -25198, 10, -4 }, { 3677, 10, -4 }, { -13885, 10, -4 }, { -897, 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 "03967CC500000001" }, { 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 { 802554, 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 { 71228, 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 { "10169797 241 17319025214312113011", "10258939 38 18412536597129872978", "10411042 1 18410296908517163895", "10815517 723 18199479757944121761", "11297750 10 18272365339997882618", "11331351 85 18130787889046598281", "11386260 185 18339065104410824117", "11991303 11 17756992203154658941", "12422481 6 17846777403956901959", "12788726 201 18188773821107571547", "12988421 55 16266811196981568042", "13009979 54 18059871575235591955", "13540713 4 18057585609014822832", "13590594 115 18337405867859741057", "13617811 41 18337677541868957132", "13673619 4 17917720080456824830", "13690498 29 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"24771750 20 17395588645275096340", "255183 451 18342182223680815535", "3103668 31 18263079908488449197", "3388396 114 17973761161938608620", "4144715 1 18189057676461430899", "4394409 98 17395036665391193476", "5969126 39 18340770347555166598", "6058803 2 17754184085656327162", "6700243 42 17769690557913127814", "70251023 43 18410018740680939802", "9658208 31 17908690740413447952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64544, 10, -2 }, { 1246, 10, -2 }, { 751, 10, -2 }, { 16, 10, -1 }, { 276, 10, -2 }, { 1705, 10, -2 }, { -53, 10, -2 }, { -2144, 10, -2 }, { 315, 10, -2 }, { 364, 10, -2 }, { 22, 10, -1 }, { -194, 10, -2 }, { -48, 10, -2 }, { 238, 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 { 1403221, 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 { 3586, 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, 4, 31, 20, 10, 13, 22, 11, 21, 27, 18, 23, 5, 6, 16, 19, 9, 30, 17, 32, 25, 26, 24, 28, 7, 3, 15, 14, 29, 8, 2, 12 } } } } }, 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 -0.08", "10 0.22", "11 0.22", "12 0.27", "13 -0.16", "14 0.45", "15 -0.33", "16 0.57", "18 0.06", "19 -0.15", "2 -0.57", "20 0.45", "23 0.28", "26 -0.15", "27 -0.15", "28 0.2", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.11", "32 0.08", "33 0.28", "4 -0.36", "42 0.27", "5 -0.51", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 -0.81", "60 0.15", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 82, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 28 31 32 rings", "5 18 21 22 24 25 rings", "5 7 13 15 17 19 rings", "6 17 19 26 27 29 30 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 33, 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 } } }