PC-Compounds ::= { { id { id cid 70481489 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 13, 50, 14, 18, 9, 11, 12, 7, 14, 23, 15, 18, 38, 8, 19, 13, 20, 16, 17, 13, 14, 18, 24, 28, 29, 25, 30, 31, 21, 22, 21, 32, 22, 33, 26, 34, 27, 35, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 27, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, 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, double, single, single } }, 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 }, conformers { { x { { 25323, 10, -4 }, { 14476, 10, -4 }, { 22, 10, -2 }, { -59704, 10, -4 }, { 36436, 10, -4 }, { -3736, 10, -4 }, { 46113, 10, -4 }, { 42086, 10, -4 }, { -45649, 10, -4 }, { 18965, 10, -4 }, { -67311, 10, -4 }, { -6672, 10, -3 }, { 2801, 10, -3 }, { 23055, 10, -4 }, { -1785, 10, -3 }, { -38981, 10, -4 }, { -38417, 10, -4 }, { 4868, 10, -4 }, { 59597, 10, -4 }, { 51645, 10, -4 }, { -25082, 10, -4 }, { -24519, 10, -4 }, { 40701, 10, -4 }, { -70999, 10, -4 }, { -68407, 10, -4 }, { 68937, 10, -4 }, { 64963, 10, -4 }, { -76656, 10, -4 }, { -62396, 10, -4 }, { -61921, 10, -4 }, { -76734, 10, -4 }, { -43989, 10, -4 }, { -42988, 10, -4 }, { 63193, 10, -4 }, { 49104, 10, -4 }, { -20001, 10, -4 }, { -19593, 10, -4 }, { 314, 10, -4 }, { 48286, 10, -4 }, { 44657, 10, -4 }, { 32356, 10, -4 }, { -76123, 10, -4 }, { -77805, 10, -4 }, { -62202, 10, -4 }, { -73269, 10, -4 }, { -58919, 10, -4 }, { -74739, 10, -4 }, { 79298, 10, -4 }, { 722, 10, -2 }, { 29235, 10, -4 } }, y { { -24237, 10, -4 }, { 20099, 10, -4 }, { -14704, 10, -4 }, { -2585, 10, -4 }, { 15541, 10, -4 }, { 1466, 10, -4 }, { 6043, 10, -4 }, { -7158, 10, -4 }, { -1565, 10, -4 }, { -2034, 10, -4 }, { 5861, 10, -4 }, { -12144, 10, -4 }, { -11025, 10, -4 }, { 12139, 10, -4 }, { 448, 10, -4 }, { 7667, 10, -4 }, { -9791, 10, -4 }, { -5898, 10, -4 }, { 9584, 10, -4 }, { -16498, 10, -4 }, { 8672, 10, -4 }, { -8784, 10, -4 }, { 2928, 10, -3 }, { 18853, 10, -4 }, { -6604, 10, -4 }, { 21, 10, -3 }, { -12838, 10, -4 }, { 808, 10, -4 }, { 7587, 10, -4 }, { -21995, 10, -4 }, { -14061, 10, -4 }, { 14488, 10, -4 }, { -17166, 10, -4 }, { 19668, 10, -4 }, { -26882, 10, -4 }, { 15935, 10, -4 }, { -15475, 10, -4 }, { 8416, 10, -4 }, { 29312, 10, -4 }, { 33688, 10, -4 }, { 355, 10, -2 }, { 25487, 10, -4 }, { 17176, 10, -4 }, { 24142, 10, -4 }, { -14072, 10, -4 }, { -391, 10, -3 }, { 2309, 10, -4 }, { 3127, 10, -4 }, { -20186, 10, -4 }, { -26319, 10, -4 } }, z { { 3371, 10, -4 }, { -1051, 10, -3 }, { -14066, 10, -4 }, { 4332, 10, -4 }, { -463, 10, -3 }, { 1993, 10, -4 }, { -123, 10, -4 }, { 2431, 10, -4 }, { 3751, 10, -4 }, { -386, 10, -3 }, { 13327, 10, -4 }, { -4003, 10, -4 }, { 441, 10, -4 }, { -6623, 10, -4 }, { 2586, 10, -4 }, { 11806, 10, -4 }, { -4887, 10, -4 }, { -5975, 10, -4 }, { 183, 10, -3 }, { 6879, 10, -4 }, { 11224, 10, -4 }, { -5469, 10, -4 }, { -7242, 10, -4 }, { 6426, 10, -4 }, { -18019, 10, -4 }, { 624, 10, -3 }, { 8769, 10, -4 }, { 16103, 10, -4 }, { 22954, 10, -4 }, { -4061, 10, -4 }, { 59, 10, -4 }, { 18579, 10, -4 }, { -1139, 10, -3 }, { -14, 10, -4 }, { 8835, 10, -4 }, { 17518, 10, -4 }, { -12386, 10, -4 }, { 8233, 10, -4 }, { -15132, 10, -4 }, { 1962, 10, -4 }, { -10605, 10, -4 }, { 13472, 10, -4 }, { -1964, 10, -4 }, { 2631, 10, -4 }, { -24386, 10, -4 }, { -22741, 10, -4 }, { -18094, 10, -4 }, { 768, 10, -3 }, { 12166, 10, -4 }, { 12022, 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 "0433765100000003" }, { 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 { 1016227, 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 { 40619, 10, -3 } }, { urn { label "Fingerprint", name "Shape", 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cation", "1 6 donor", "6 5 7 8 10 13 14 rings", "6 7 8 19 20 26 27 rings", "6 9 15 16 17 21 22 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }