PC-Compounds ::= { { id { id cid 60193687 }, 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 }, element { br, s, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 31, 3, 6, 14, 18, 63, 27, 9, 11, 19, 20, 27, 15, 17, 10, 13, 34, 12, 15, 12, 35, 36, 16, 18, 37, 38, 24, 25, 26, 28, 17, 39, 27, 40, 41, 21, 42, 43, 22, 44, 45, 23, 46, 47, 23, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 29, 30, 31, 61, 32, 62, 33, 33, 64, 65 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 14, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 10, bottom 13, below 34, 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 }, conformers { { x { { 12796, 10, -4 }, { -36511, 10, -4 }, { -45035, 10, -4 }, { -20304, 10, -4 }, { 37364, 10, -4 }, { -26087, 10, -4 }, { 41598, 10, -4 }, { 16594, 10, -4 }, { -21147, 10, -4 }, { -6363, 10, -4 }, { -15381, 10, -4 }, { -304, 10, -3 }, { -24992, 10, -4 }, { -46699, 10, -4 }, { 363, 10, -3 }, { 10017, 10, -4 }, { 19429, 10, -4 }, { -16325, 10, -4 }, { 35853, 10, -4 }, { 55927, 10, -4 }, { 38181, 10, -4 }, { 58639, 10, -4 }, { 52977, 10, -4 }, { -41264, 10, -4 }, { -4612, 10, -3 }, { -61088, 10, -4 }, { 33589, 10, -4 }, { 1253, 10, -4 }, { 7135, 10, -4 }, { -6921, 10, -4 }, { 4841, 10, -4 }, { -9213, 10, -4 }, { -3335, 10, -4 }, { -25678, 10, -4 }, { -13709, 10, -4 }, { -17279, 10, -4 }, { -22273, 10, -4 }, { -35543, 10, -4 }, { 12701, 10, -4 }, { -5737, 10, -4 }, { -17115, 10, -4 }, { 25207, 10, -4 }, { 40931, 10, -4 }, { 61314, 10, -4 }, { 59234, 10, -4 }, { 34587, 10, -4 }, { 32387, 10, -4 }, { 53995, 10, -4 }, { 69415, 10, -4 }, { 58609, 10, -4 }, { 54254, 10, -4 }, { -47904, 10, -4 }, { -31369, 10, -4 }, { -40624, 10, -4 }, { -54306, 10, -4 }, { -47885, 10, -4 }, { -37247, 10, -4 }, { -67536, 10, -4 }, { -65448, 10, -4 }, { -61655, 10, -4 }, { 13492, 10, -4 }, { -11519, 10, -4 }, { -14596, 10, -4 }, { -1556, 10, -3 }, { -5223, 10, -4 } }, y { { 55931, 10, -4 }, { -1586, 10, -3 }, { -4538, 10, -4 }, { 1509, 10, -3 }, { -9815, 10, -4 }, { -11642, 10, -4 }, { -11939, 10, -4 }, { 69, 10, -2 }, { 2267, 10, -4 }, { 817, 10, -4 }, { -2095, 10, -3 }, { -12596, 10, -4 }, { 10497, 10, -4 }, { -26255, 10, -4 }, { 10239, 10, -4 }, { -16516, 10, -4 }, { -634, 10, -3 }, { 6993, 10, -4 }, { -10723, 10, -4 }, { -15165, 10, -4 }, { -23494, 10, -4 }, { -28073, 10, -4 }, { -27338, 10, -4 }, { -40574, 10, -4 }, { -20521, 10, -4 }, { -25958, 10, -4 }, { -9557, 10, -4 }, { 24446, 10, -4 }, { 31977, 10, -4 }, { 30656, 10, -4 }, { 45717, 10, -4 }, { 44396, 10, -4 }, { 51927, 10, -4 }, { 653, 10, -3 }, { -28846, 10, -4 }, { -25409, 10, -4 }, { 20905, 10, -4 }, { 12357, 10, -4 }, { -26942, 10, -4 }, { 9107, 10, -4 }, { -3397, 10, -4 }, { -8382, 10, -4 }, { -2297, 10, -4 }, { -6735, 10, -4 }, { -1615, 10, -3 }, { -22154, 10, -4 }, { -31688, 10, -4 }, { -36497, 10, -4 }, { -30008, 10, -4 }, { -19921, 10, -4 }, { -36992, 10, -4 }, { -47249, 10, -4 }, { -41555, 10, -4 }, { -44476, 10, -4 }, { -24938, 10, -4 }, { -9698, 10, -4 }, { -23068, 10, -4 }, { -32579, 10, -4 }, { -15914, 10, -4 }, { -29282, 10, -4 }, { 27147, 10, -4 }, { 25002, 10, -4 }, { 12752, 10, -4 }, { 49235, 10, -4 }, { 62623, 10, -4 } }, z { { -1814, 10, -3 }, { -9242, 10, -4 }, { -14106, 10, -4 }, { -30572, 10, -4 }, { 24469, 10, -4 }, { 3055, 10, -4 }, { 1575, 10, -4 }, { 9241, 10, -4 }, { 4653, 10, -4 }, { 6539, 10, -4 }, { 7196, 10, -4 }, { 8001, 10, -4 }, { -7652, 10, -4 }, { 1512, 10, -4 }, { 7266, 10, -4 }, { 10096, 10, -4 }, { 10592, 10, -4 }, { -19596, 10, -4 }, { -11826, 10, -4 }, { 1831, 10, -4 }, { -19862, 10, -4 }, { -5849, 10, -4 }, { -20031, 10, -4 }, { 1332, 10, -4 }, { 15704, 10, -4 }, { -3729, 10, -4 }, { 12766, 10, -4 }, { 6515, 10, -4 }, { -3648, 10, -4 }, { 15959, 10, -4 }, { -4368, 10, -4 }, { 1524, 10, -3 }, { 5076, 10, -4 }, { 13677, 10, -4 }, { -217, 10, -4 }, { 16994, 10, -4 }, { -5368, 10, -4 }, { -9505, 10, -4 }, { 11288, 10, -4 }, { -18028, 10, -4 }, { -22829, 10, -4 }, { -12026, 10, -4 }, { -1669, 10, -3 }, { -2643, 10, -4 }, { 12219, 10, -4 }, { -30124, 10, -4 }, { -15428, 10, -4 }, { -571, 10, -4 }, { -6219, 10, -4 }, { -25827, 10, -4 }, { -25052, 10, -4 }, { 6954, 10, -4 }, { 5841, 10, -4 }, { -8894, 10, -4 }, { 21568, 10, -4 }, { 16098, 10, -4 }, { 21517, 10, -4 }, { 2167, 10, -4 }, { -319, 10, -3 }, { -14162, 10, -4 }, { -11046, 10, -4 }, { 24029, 10, -4 }, { -38091, 10, -4 }, { 22607, 10, -4 }, { 466, 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 "03967B9700000001" }, { 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 { 1215386, 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 { 50828, 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 { "107951 10 17480025194058407732", "10815517 723 18127987312677084177", "11331351 85 18131637777137928579", "11488393 25 18048043157306979569", "11513181 2 17974840985246057295", "11991303 11 17762634896923350372", "12160290 23 17839439116854758288", "12342043 65 17703512091531319810", "12422481 6 16558203613439312831", "12623949 98 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{ { 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, 7, 13, 8, 25, 24, 4, 14, 12, 16, 22, 21, 15, 5, 10, 19, 26, 23, 20, 9, 17, 11, 3, 6, 2, 18 } } } } }, 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 -0.11", "10 -0.14", "11 0.41", "12 -0.14", "14 0.19", "15 0.31", "16 -0.15", "17 0.4", "18 0.28", "19 0.3", "2 0.37", "20 0.3", "27 0.54", "29 -0.15", "3 -0.5", "30 -0.15", "31 0.11", "32 -0.15", "33 -0.15", "39 0.15", "4 -0.68", "5 -0.57", "6 -0.6", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "7 -0.66", "8 -0.62", "9 0.41" } }, { 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 { 88, 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 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 8 acceptor", "4 14 24 25 26 hydrophobe", "5 6 9 10 11 12 rings", "6 28 29 30 31 32 33 rings", "6 7 19 20 21 22 23 rings", "6 8 10 12 15 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }