PC-Compounds ::= { { id { id cid 67572125 }, 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 }, element { s, o, n, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 8, 10, 38, 5, 6, 7, 17, 22, 23, 8, 9, 10, 24, 25, 11, 12, 13, 26, 27, 28, 14, 29, 16, 30, 16, 31, 15, 32, 18, 19, 33, 20, 21, 20, 34, 21, 35, 36, 37, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 29, right 14, rtop 32, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { -22461, 10, -4 }, { -17664, 10, -4 }, { -2524, 10, -3 }, { 63892, 10, -4 }, { -38065, 10, -4 }, { -22293, 10, -4 }, { -15848, 10, -4 }, { -38542, 10, -4 }, { -49797, 10, -4 }, { -25251, 10, -4 }, { -2041, 10, -4 }, { -50741, 10, -4 }, { -61987, 10, -4 }, { 8182, 10, -4 }, { 22652, 10, -4 }, { -62438, 10, -4 }, { 50044, 10, -4 }, { 31546, 10, -4 }, { 27456, 10, -4 }, { 45241, 10, -4 }, { 41151, 10, -4 }, { 68982, 10, -4 }, { 73222, 10, -4 }, { -28216, 10, -4 }, { -11907, 10, -4 }, { -49787, 10, -4 }, { -35823, 10, -4 }, { -22518, 10, -4 }, { 84, 10, -3 }, { -51176, 10, -4 }, { -71221, 10, -4 }, { 5638, 10, -4 }, { -72033, 10, -4 }, { 27976, 10, -4 }, { 20903, 10, -4 }, { 51746, 10, -4 }, { 44397, 10, -4 }, { -19759, 10, -4 }, { 64998, 10, -4 }, { 66576, 10, -4 }, { 79895, 10, -4 }, { 72759, 10, -4 }, { 71292, 10, -4 }, { 83575, 10, -4 } }, y { { 16867, 10, -4 }, { -28535, 10, -4 }, { -5115, 10, -4 }, { -1404, 10, -4 }, { -284, 10, -4 }, { -17792, 10, -4 }, { 2646, 10, -4 }, { 1204, 10, -3 }, { -6575, 10, -4 }, { -29662, 10, -4 }, { -2, 10, -4 }, { 1857, 10, -3 }, { -98, 10, -4 }, { 9297, 10, -4 }, { 6518, 10, -4 }, { 12273, 10, -4 }, { 1257, 10, -4 }, { 16255, 10, -4 }, { -585, 10, -3 }, { 13625, 10, -4 }, { -8481, 10, -4 }, { -14224, 10, -4 }, { 8674, 10, -4 }, { -18636, 10, -4 }, { -18235, 10, -4 }, { -16163, 10, -4 }, { -3015, 10, -3 }, { -39005, 10, -4 }, { -10463, 10, -4 }, { 28198, 10, -4 }, { -4763, 10, -4 }, { 19868, 10, -4 }, { 17121, 10, -4 }, { 25945, 10, -4 }, { -13636, 10, -4 }, { 21521, 10, -4 }, { -18233, 10, -4 }, { -36313, 10, -4 }, { -22405, 10, -4 }, { -15995, 10, -4 }, { -14758, 10, -4 }, { 17668, 10, -4 }, { 11349, 10, -4 }, { 5113, 10, -4 } }, z { { -7772, 10, -4 }, { -10749, 10, -4 }, { 398, 10, -3 }, { 523, 10, -4 }, { 2675, 10, -4 }, { 10328, 10, -4 }, { -969, 10, -4 }, { -372, 10, -3 }, { 7078, 10, -4 }, { 1226, 10, -4 }, { -893, 10, -4 }, { -5974, 10, -4 }, { 485, 10, -3 }, { -46, 10, -3 }, { -204, 10, -4 }, { -1571, 10, -4 }, { 278, 10, -4 }, { 434, 10, -3 }, { -451, 10, -3 }, { 4582, 10, -4 }, { -4269, 10, -4 }, { -3928, 10, -4 }, { 5158, 10, -4 }, { 19525, 10, -4 }, { 1375, 10, -3 }, { 12155, 10, -4 }, { -1512, 10, -4 }, { 6227, 10, -4 }, { -1071, 10, -4 }, { -10964, 10, -4 }, { 8181, 10, -4 }, { 58, 10, -4 }, { -3189, 10, -4 }, { 7745, 10, -4 }, { -8303, 10, -4 }, { 8209, 10, -4 }, { -7761, 10, -4 }, { -16195, 10, -4 }, { 2177, 10, -4 }, { -1447, 10, -3 }, { -3094, 10, -4 }, { -1085, 10, -4 }, { 15607, 10, -4 }, { 4721, 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 "0407119D00000001" }, { 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 { 766639, 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 { 30516, 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 18336540604043928344", "10299344 5 17240483590061943064", "10411042 1 17974011953964569131", "10638233 991 15140972755199437276", "10835480 77 18343014536776720992", "11089746 13 16343982516067391752", "11315181 36 17418375821849285128", 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source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46135, 10, -2 }, { 1855, 10, -2 }, { 23, 10, -1 }, { 84, 10, -2 }, { 1808, 10, -2 }, { 149, 10, -2 }, { 1, 10, -2 }, { -253, 10, -2 }, { -127, 10, -2 }, { -179, 10, -2 }, { 29, 10, -2 }, { -21, 10, -2 }, { 11, 10, -2 }, { 131, 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 { 978356, 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 { 2603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype 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rings", "6 5 8 9 12 13 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }