PC-Compounds ::= { { id { id cid 71298176 }, 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, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 18, 22, 19, 26, 22, 24, 27, 29, 20, 56, 29, 33, 23, 57, 25, 60, 26, 61, 28, 64, 30, 65, 31, 66, 32, 67, 34, 71, 35, 72, 36, 21, 36, 55, 19, 20, 38, 27, 39, 21, 40, 26, 41, 23, 42, 25, 43, 25, 28, 44, 45, 46, 47, 48, 34, 49, 30, 50, 31, 51, 32, 52, 33, 53, 35, 54, 58, 59, 62, 63, 37, 68, 69, 70 }, order { 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, 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 } }, stereo { tetrahedral { center 18, above 1, top 20, bottom 19, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 27, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 18, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 17, top 26, bottom 20, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 23, bottom 3, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 22, bottom 25, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 28, bottom 25, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 8, top 24, bottom 23, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 9, bottom 21, below 46, parity any, type tetrahedral }, tetrahedral { center 28, above 10, top 24, bottom 34, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 30, bottom 6, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 11, top 29, bottom 31, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 12, top 32, bottom 30, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 13, top 33, bottom 31, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 6, top 32, bottom 35, below 54, 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 { { -59, 10, -2 }, { -18328, 10, -4 }, { -9849, 10, -4 }, { 14412, 10, -4 }, { -33471, 10, -4 }, { 30039, 10, -4 }, { 21882, 10, -4 }, { 9616, 10, -4 }, { -31534, 10, -4 }, { -1425, 10, -4 }, { 35486, 10, -4 }, { 60886, 10, -4 }, { 52731, 10, -4 }, { -26471, 10, -4 }, { 3709, 10, -3 }, { -62372, 10, -4 }, { -50936, 10, -4 }, { -14178, 10, -4 }, { -9229, 10, -4 }, { -28549, 10, -4 }, { -37545, 10, -4 }, { 33, 10, -4 }, { 8406, 10, -4 }, { -7202, 10, -4 }, { 7276, 10, -4 }, { -31483, 10, -4 }, { 4378, 10, -4 }, { -9959, 10, -4 }, { 27475, 10, -4 }, { 37532, 10, -4 }, { 51862, 10, -4 }, { 53818, 10, -4 }, { 43057, 10, -4 }, { -24403, 10, -4 }, { 4396, 10, -3 }, { -62219, 10, -4 }, { -74885, 10, -4 }, { -14127, 10, -4 }, { -8272, 10, -4 }, { -28812, 10, -4 }, { -3826, 10, -3 }, { 6266, 10, -4 }, { 4559, 10, -4 }, { -13967, 10, -4 }, { 14433, 10, -4 }, { -37558, 10, -4 }, { 5939, 10, -4 }, { 4899, 10, -4 }, { -7621, 10, -4 }, { 28071, 10, -4 }, { 35828, 10, -4 }, { 54181, 10, -4 }, { 63893, 10, -4 }, { 43948, 10, -4 }, { -52005, 10, -4 }, { -33171, 10, -4 }, { 25347, 10, -4 }, { -31383, 10, -4 }, { -2663, 10, -3 }, { 3466, 10, -4 }, { -3172, 10, -3 }, { 54361, 10, -4 }, { 39341, 10, -4 }, { -3434, 10, -4 }, { 36943, 10, -4 }, { 69894, 10, -4 }, { 55725, 10, -4 }, { -74225, 10, -4 }, { -83391, 10, -4 }, { -76439, 10, -4 }, { -35751, 10, -4 }, { 37821, 10, -4 } }, y { { -354, 10, -4 }, { -278, 10, -2 }, { 20908, 10, -4 }, { -18978, 10, -4 }, { 6734, 10, -4 }, { -6234, 10, -4 }, { 14235, 10, -4 }, { 41967, 10, -4 }, { -36547, 10, -4 }, { 43186, 10, -4 }, { -35202, 10, -4 }, { -21425, 10, -4 }, { 366, 10, -3 }, { 55414, 10, -4 }, { 7297, 10, -4 }, { -17273, 10, -4 }, { -16126, 10, -4 }, { -6623, 10, -4 }, { -20857, 10, -4 }, { -6682, 10, -4 }, { -15167, 10, -4 }, { 11506, 10, -4 }, { 18587, 10, -4 }, { 33593, 10, -4 }, { 33021, 10, -4 }, { -29053, 10, -4 }, { -20919, 10, -4 }, { 44802, 10, -4 }, { -1892, 10, -3 }, { -21831, 10, -4 }, { -20402, 10, -4 }, { -7053, 10, -4 }, { -5351, 10, -4 }, { 44546, 10, -4 }, { 8152, 10, -4 }, { -17098, 10, -4 }, { -1771, 10, -3 }, { -1084, 10, -4 }, { -26367, 10, -4 }, { -10195, 10, -4 }, { -10145, 10, -4 }, { 8868, 10, -4 }, { 16922, 10, -4 }, { 34569, 10, -4 }, { 35291, 10, -4 }, { -34542, 10, -4 }, { -30617, 10, -4 }, { -13196, 10, -4 }, { 54534, 10, -4 }, { -26788, 10, -4 }, { -1526, 10, -3 }, { -28686, 10, -4 }, { -6594, 10, -4 }, { -13357, 10, -4 }, { -16617, 10, -4 }, { 10118, 10, -4 }, { 15505, 10, -4 }, { 45552, 10, -4 }, { 35349, 10, -4 }, { 39806, 10, -4 }, { -45954, 10, -4 }, { 10757, 10, -4 }, { 16121, 10, -4 }, { 50384, 10, -4 }, { -41213, 10, -4 }, { -20386, 10, -4 }, { 11793, 10, -4 }, { -2574, 10, -3 }, { -19685, 10, -4 }, { -8164, 10, -4 }, { 55008, 10, -4 }, { 15988, 10, -4 } }, z { { -1173, 10, -3 }, { 9469, 10, -4 }, { -2093, 10, -4 }, { -2011, 10, -4 }, { -733, 10, -3 }, { 9748, 10, -4 }, { -16901, 10, -4 }, { -23575, 10, -4 }, { -8122, 10, -4 }, { 12866, 10, -4 }, { -11988, 10, -4 }, { -13283, 10, -4 }, { -4501, 10, -4 }, { 15332, 10, -4 }, { 35044, 10, -4 }, { 16657, 10, -4 }, { -3588, 10, -4 }, { -1962, 10, -4 }, { 868, 10, -4 }, { -7269, 10, -4 }, { 1754, 10, -4 }, { -6646, 10, -4 }, { -17199, 10, -4 }, { -8305, 10, -4 }, { -12872, 10, -4 }, { 4012, 10, -4 }, { 7785, 10, -4 }, { 1552, 10, -4 }, { 374, 10, -3 }, { -7422, 10, -4 }, { -2303, 10, -4 }, { 4893, 10, -4 }, { 15674, 10, -4 }, { 6372, 10, -4 }, { 22687, 10, -4 }, { 4377, 10, -4 }, { -3733, 10, -4 }, { 7542, 10, -4 }, { -8585, 10, -4 }, { -17653, 10, -4 }, { 11503, 10, -4 }, { 199, 10, -3 }, { -27321, 10, -4 }, { -16897, 10, -4 }, { -4897, 10, -4 }, { 113, 10, -2 }, { 12677, 10, -4 }, { 15552, 10, -4 }, { -2913, 10, -4 }, { 11389, 10, -4 }, { -16031, 10, -4 }, { 4508, 10, -4 }, { 9183, 10, -4 }, { 23138, 10, -4 }, { -13681, 10, -4 }, { 1781, 10, -4 }, { -7906, 10, -4 }, { -1996, 10, -4 }, { 11881, 10, -4 }, { -30787, 10, -4 }, { -5672, 10, -4 }, { 24881, 10, -4 }, { 16766, 10, -4 }, { 19089, 10, -4 }, { -4484, 10, -4 }, { -9771, 10, -4 }, { -1, 10, -2 }, { -1113, 10, -3 }, { 2849, 10, -4 }, { -8834, 10, -4 }, { 18208, 10, -4 }, { 39345, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FEC8000000002" }, { 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 { 1008431, 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 { 152467, 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 { "10165383 225 17618230507836639044", "11115154 58 17912044414709246309", "11331351 85 18413672413461807791", "11456790 92 18262534671501753227", "11646440 116 18334859437241963827", "12160290 23 17905855159864655316", "12516196 113 18408886256663546463", "12788726 201 18337409200248116460", "13383665 225 18265074478499718814", "13835254 42 18341049631755223001", "140371 6 18335994111545471991", "14955137 171 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{ 187, 10, -2 }, { 63, 10, -1 }, { 1018, 10, -2 }, { -89, 10, -2 }, { -1398, 10, -2 }, { -255, 10, -2 }, { 419, 10, -2 }, { -1, 10, -2 }, { -211, 10, -2 }, { 125, 10, -2 }, { 37, 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 { 1365277, 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 { 3735, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 16, 31, 11, 40, 1, 39, 42, 9, 23, 29, 32, 22, 4, 26, 14, 25, 15, 18, 17, 24, 28, 19, 30, 21, 37, 34, 41, 8, 35, 7, 33, 5, 20, 36, 38, 10, 13, 12, 3, 27, 6 } } } } }, 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 { "48", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.57", "17 -0.73", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.3", "22 0.56", "23 0.28", "24 0.28", "25 0.28", "26 0.56", "27 0.28", "28 0.28", "29 0.56", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.28", "35 0.28", "36 0.57", "37 0.06", "4 -0.56", "5 -0.68", "55 0.37", "56 0.4", "57 0.4", "6 -0.56", "60 0.4", "61 0.4", "64 0.4", "65 0.4", "66 0.4", "67 0.4", "7 -0.68", "71 0.4", "72 0.4", "8 -0.68", "9 -0.68" } }, { 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 { 134, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 3 22 23 24 25 rings", "6 2 18 19 20 21 26 rings", "6 6 29 30 31 32 33 rings" } } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }