PC-Compounds ::= { { id { id cid 70685360 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, n, n, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29 }, aid2 { 5, 6, 7, 13, 15, 17, 14, 36, 16, 37, 18, 15, 19, 21, 21, 23, 24, 25, 52, 19, 29, 25, 29, 54, 55, 15, 16, 30, 31, 17, 32, 18, 33, 34, 35, 23, 22, 26, 27, 28, 38, 24, 39, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 53 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 8, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 14, bottom 17, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 18, below 33, 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 }, conformers { { x { { 5243, 10, -3 }, { 31776, 10, -4 }, { 22068, 10, -4 }, { 45332, 10, -4 }, { 48961, 10, -4 }, { 65572, 10, -4 }, { 40946, 10, -4 }, { 8473, 10, -4 }, { -6028, 10, -4 }, { -35907, 10, -4 }, { -6987, 10, -4 }, { -30165, 10, -4 }, { 53396, 10, -4 }, { 27405, 10, -4 }, { 21729, 10, -4 }, { 4226, 10, -3 }, { 44255, 10, -4 }, { 47403, 10, -4 }, { -3952, 10, -4 }, { -73118, 10, -4 }, { 6707, 10, -4 }, { -57635, 10, -4 }, { -12801, 10, -4 }, { -5014, 10, -3 }, { -26367, 10, -4 }, { -79582, 10, -4 }, { -78084, 10, -4 }, { -77564, 10, -4 }, { -20384, 10, -4 }, { 25437, 10, -4 }, { 19894, 10, -4 }, { 48476, 10, -4 }, { 51925, 10, -4 }, { 39258, 10, -4 }, { 56651, 10, -4 }, { 26982, 10, -4 }, { 54858, 10, -4 }, { 14995, 10, -4 }, { -54354, 10, -4 }, { -5455, 10, -3 }, { -52677, 10, -4 }, { -52794, 10, -4 }, { -9052, 10, -3 }, { -76629, 10, -4 }, { -76511, 10, -4 }, { -74673, 10, -4 }, { -89038, 10, -4 }, { -74557, 10, -4 }, { -88481, 10, -4 }, { -74662, 10, -4 }, { -73352, 10, -4 }, { -32586, 10, -4 }, { -23786, 10, -4 }, { 44619, 10, -4 }, { 61334, 10, -4 } }, y { { 30102, 10, -4 }, { -6487, 10, -4 }, { -32118, 10, -4 }, { -32151, 10, -4 }, { 14993, 10, -4 }, { 29924, 10, -4 }, { 34812, 10, -4 }, { -7997, 10, -4 }, { 8659, 10, -4 }, { 3708, 10, -4 }, { -26479, 10, -4 }, { -18989, 10, -4 }, { 39408, 10, -4 }, { -19745, 10, -4 }, { -15104, 10, -4 }, { -20398, 10, -4 }, { -8363, 10, -4 }, { 4441, 10, -4 }, { -13601, 10, -4 }, { 13309, 10, -4 }, { 5382, 10, -4 }, { 14309, 10, -4 }, { -3109, 10, -4 }, { 1252, 10, -4 }, { -6171, 10, -4 }, { 27156, 10, -4 }, { 4001, 10, -4 }, { 7462, 10, -4 }, { -2821, 10, -3 }, { -12283, 10, -4 }, { -23395, 10, -4 }, { -20422, 10, -4 }, { -10115, 10, -4 }, { 7061, 10, -4 }, { 3284, 10, -4 }, { -34825, 10, -4 }, { -31949, 10, -4 }, { 12233, 10, -4 }, { 1836, 10, -3 }, { 21735, 10, -4 }, { -6221, 10, -4 }, { -2768, 10, -4 }, { 26526, 10, -4 }, { 31699, 10, -4 }, { 33952, 10, -4 }, { -6307, 10, -4 }, { 3745, 10, -4 }, { 7428, 10, -4 }, { 7805, 10, -4 }, { -3029, 10, -4 }, { 13148, 10, -4 }, { 13161, 10, -4 }, { -38363, 10, -4 }, { 40828, 10, -4 }, { 37446, 10, -4 } }, z { { -867, 10, -4 }, { 9737, 10, -4 }, { -13645, 10, -4 }, { 1053, 10, -4 }, { 4406, 10, -4 }, { -7027, 10, -4 }, { -8397, 10, -4 }, { 2634, 10, -4 }, { -403, 10, -4 }, { 16, 10, -3 }, { 5702, 10, -4 }, { 4174, 10, -4 }, { 135, 10, -2 }, { -9375, 10, -4 }, { 4, 10, -1 }, { -643, 10, -3 }, { 2693, 10, -4 }, { -4919, 10, -4 }, { 349, 10, -3 }, { -2267, 10, -4 }, { 291, 10, -4 }, { -226, 10, -3 }, { 1578, 10, -4 }, { 449, 10, -4 }, { 1979, 10, -4 }, { -3961, 10, -4 }, { -13452, 10, -4 }, { 11284, 10, -4 }, { 5874, 10, -4 }, { -1717, 10, -3 }, { 1094, 10, -3 }, { -15429, 10, -4 }, { 10323, 10, -4 }, { -11754, 10, -4 }, { -1067, 10, -3 }, { -21586, 10, -4 }, { 3003, 10, -4 }, { -85, 10, -3 }, { -11934, 10, -4 }, { 5234, 10, -4 }, { -7138, 10, -4 }, { 10274, 10, -4 }, { -3805, 10, -4 }, { -13484, 10, -4 }, { 4067, 10, -4 }, { -12063, 10, -4 }, { -13775, 10, -4 }, { -23243, 10, -4 }, { 12261, 10, -4 }, { 12454, 10, -4 }, { 19651, 10, -4 }, { -1428, 10, -4 }, { 7607, 10, -4 }, { 18663, 10, -4 }, { 19731, 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 "043692B000000001" }, { 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 { 651062, 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 { 86906, 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 17894351098926995145", "10050765 1 18337110163266598987", "10411042 1 17978229353961370310", "10554248 39 17846226518450687575", "10673678 19 18342461477615549544", "10835480 77 18409166636391168533", "11135609 127 18342729724072058444", "11386260 185 18271811177352662628", "11796584 16 14620212153952769343", "12236239 1 17917142794345148451", "12539765 74 18130795512798035551", "12741549 16 17843953759903174986", "12925494 130 18266175209160221824", "13540713 4 18263663881547453698", "14117953 113 18341897377454710788", "14790565 3 18338520712389024665", "15183329 4 16702015324138054783", "15840311 113 18335423431325865605", "18335252 114 18272373071044926060", "19427546 62 18411700997856484230", "20157964 124 18413109446133000324", "20715895 44 18409448102888837856", "21033650 10 14835864862929987731", "21049683 118 17603861217452861330", "21315764 268 18189049811384320581", "21521721 280 18410297987038745627", "21859007 373 17458894943379748077", "23522609 53 17417268562913222393", "23559900 14 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-2 }, { 6, 10, -2 }, { 1984, 10, -2 }, { 231, 10, -2 }, { -815, 10, -2 }, { 7, 10, -2 }, { 11, 10, -2 }, { 4, 10, -2 }, { 123, 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 { 1108353, 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 { 3101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 76, 49, 65, 31, 92, 16, 117, 27, 61, 51, 119, 82, 32, 9, 11, 58, 110, 100, 24, 79, 71, 35, 118, 109, 104, 84, 88, 54, 80, 73, 66, 95, 69, 59, 74, 15, 53, 116, 102, 30, 23, 98, 63, 41, 8, 89, 57, 38, 81, 28, 46, 44, 22, 90, 67, 4, 87, 111, 114, 10, 7, 50, 43, 99, 72, 78, 45, 42, 48, 47, 36, 96, 21, 52, 70, 113, 19, 83, 20, 62, 17, 105, 64, 40, 97, 108, 94, 29, 56, 55, 33, 26, 68, 34, 14, 107, 77, 2, 91, 18, 60, 101, 75, 112, 25, 106, 93, 86, 103, 6, 39, 5, 85, 13, 115, 37, 3, 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 { "31", "1 1.62", "10 -0.87", "11 -0.57", "12 -0.62", "13 -0.98", "14 0.28", "15 0.54", "16 0.28", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "21 0.04", "23 0.23", "24 0.37", "25 0.41", "29 0.47", "3 -0.68", "36 0.4", "37 0.4", "38 0.15", "4 -0.68", "5 -0.46", "52 0.4", "53 0.15", "54 0.42", "55 0.42", "6 -0.65", "7 -0.65", "8 0.05", "9 -0.57" } }, { 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 { 9, 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 { "17", "1 10 cation", "1 10 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 11 12 29 cation", "3 8 11 19 cation", "3 8 9 21 cation", "4 20 26 27 28 hydrophobe", "5 2 14 15 16 17 rings", "5 8 9 19 21 23 rings", "6 11 12 19 23 25 29 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }