PC-Compounds ::= { { id { id cid 60192638 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 13, 47, 14, 18, 32, 35, 8, 10, 14, 11, 15, 18, 18, 28, 50, 9, 11, 36, 10, 12, 37, 13, 38, 39, 40, 16, 17, 41, 42, 15, 43, 44, 19, 45, 20, 46, 21, 48, 21, 49, 27, 23, 24, 29, 51, 25, 52, 53, 26, 54, 55, 26, 56, 57, 58, 59, 29, 30, 31, 32, 60, 33, 61, 34, 34, 62, 63, 64, 65, 66 }, order { single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 38, 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 }, conformers { { x { { -29849, 10, -4 }, { 9686, 10, -4 }, { 29561, 10, -4 }, { 85607, 10, -4 }, { 4334, 10, -4 }, { 20141, 10, -4 }, { 41904, 10, -4 }, { 4402, 10, -4 }, { -10209, 10, -4 }, { -7274, 10, -4 }, { 7307, 10, -4 }, { -21818, 10, -4 }, { -16955, 10, -4 }, { 11016, 10, -4 }, { 20918, 10, -4 }, { -31645, 10, -4 }, { -2247, 10, -3 }, { 30628, 10, -4 }, { -42125, 10, -4 }, { -32951, 10, -4 }, { -42781, 10, -4 }, { -73604, 10, -4 }, { -8556, 10, -3 }, { -69872, 10, -4 }, { -82291, 10, -4 }, { -72243, 10, -4 }, { -53514, 10, -4 }, { 53937, 10, -4 }, { -62537, 10, -4 }, { 63968, 10, -4 }, { 55758, 10, -4 }, { 75819, 10, -4 }, { 67609, 10, -4 }, { 77641, 10, -4 }, { 9746, 10, -3 }, { 11306, 10, -4 }, { -11335, 10, -4 }, { -4514, 10, -4 }, { 439, 10, -4 }, { 7888, 10, -4 }, { -13929, 10, -4 }, { -17712, 10, -4 }, { 30866, 10, -4 }, { 19259, 10, -4 }, { -31254, 10, -4 }, { -15148, 10, -4 }, { -35779, 10, -4 }, { -4971, 10, -3 }, { -33339, 10, -4 }, { 41559, 10, -4 }, { -76473, 10, -4 }, { -87592, 10, -4 }, { -94567, 10, -4 }, { -76608, 10, -4 }, { -59609, 10, -4 }, { -91317, 10, -4 }, { -77813, 10, -4 }, { -62888, 10, -4 }, { -75939, 10, -4 }, { 62623, 10, -4 }, { 48608, 10, -4 }, { 69048, 10, -4 }, { 86591, 10, -4 }, { 95373, 10, -4 }, { 102721, 10, -4 }, { 104152, 10, -4 } }, y { { 40426, 10, -4 }, { 30155, 10, -4 }, { -6284, 10, -4 }, { -16959, 10, -4 }, { 28569, 10, -4 }, { 6853, 10, -4 }, { -1912, 10, -4 }, { 223, 10, -2 }, { 27158, 10, -4 }, { 36792, 10, -4 }, { 7572, 10, -4 }, { 17049, 10, -4 }, { 36756, 10, -4 }, { 2486, 10, -3 }, { 13519, 10, -4 }, { 16456, 10, -4 }, { 8507, 10, -4 }, { -885, 10, -4 }, { 7321, 10, -4 }, { -626, 10, -4 }, { -1218, 10, -4 }, { -28083, 10, -4 }, { -22083, 10, -4 }, { -39915, 10, -4 }, { -23602, 10, -4 }, { -35074, 10, -4 }, { -10579, 10, -4 }, { -8892, 10, -4 }, { -18447, 10, -4 }, { -9498, 10, -4 }, { -15141, 10, -4 }, { -16354, 10, -4 }, { -21996, 10, -4 }, { -22602, 10, -4 }, { -24142, 10, -4 }, { 27361, 10, -4 }, { 33013, 10, -4 }, { 46903, 10, -4 }, { 1768, 10, -4 }, { 2668, 10, -4 }, { 4438, 10, -3 }, { 27406, 10, -4 }, { 17881, 10, -4 }, { 5843, 10, -4 }, { 23051, 10, -4 }, { 8634, 10, -4 }, { 4066, 10, -3 }, { 6979, 10, -4 }, { -7206, 10, -4 }, { 2136, 10, -4 }, { -31474, 10, -4 }, { -11661, 10, -4 }, { -2792, 10, -3 }, { -48324, 10, -4 }, { -43447, 10, -4 }, { -2558, 10, -3 }, { -14387, 10, -4 }, { -31455, 10, -4 }, { -43176, 10, -4 }, { -465, 10, -3 }, { -15028, 10, -4 }, { -26832, 10, -4 }, { -28085, 10, -4 }, { -34747, 10, -4 }, { -19487, 10, -4 }, { -23602, 10, -4 } }, z { { 7344, 10, -4 }, { 2531, 10, -3 }, { -17762, 10, -4 }, { 152, 10, -2 }, { 3023, 10, -4 }, { -1147, 10, -4 }, { 1458, 10, -4 }, { -10043, 10, -4 }, { -11141, 10, -4 }, { 536, 10, -4 }, { -8284, 10, -4 }, { -988, 10, -3 }, { 12105, 10, -4 }, { 14301, 10, -4 }, { 12016, 10, -4 }, { -19762, 10, -4 }, { 113, 10, -3 }, { -6727, 10, -4 }, { -18632, 10, -4 }, { 2257, 10, -4 }, { -7623, 10, -4 }, { -4326, 10, -4 }, { 3017, 10, -4 }, { 4561, 10, -4 }, { 17861, 10, -4 }, { 18854, 10, -4 }, { -6469, 10, -4 }, { -125, 10, -3 }, { -5503, 10, -4 }, { 8424, 10, -4 }, { -13588, 10, -4 }, { 576, 10, -3 }, { -1625, 10, -3 }, { -6578, 10, -4 }, { 11808, 10, -4 }, { -16916, 10, -4 }, { -20419, 10, -4 }, { -2714, 10, -4 }, { -2206, 10, -4 }, { -18048, 10, -4 }, { 19381, 10, -4 }, { 17659, 10, -4 }, { 13328, 10, -4 }, { 19647, 10, -4 }, { -28387, 10, -4 }, { 9121, 10, -4 }, { 15047, 10, -4 }, { -26417, 10, -4 }, { 10907, 10, -4 }, { 10744, 10, -4 }, { -1434, 10, -3 }, { 339, 10, -4 }, { 731, 10, -4 }, { 2479, 10, -4 }, { 3106, 10, -4 }, { 23732, 10, -4 }, { 2176, 10, -3 }, { 23276, 10, -4 }, { 25223, 10, -4 }, { 18065, 10, -4 }, { -21681, 10, -4 }, { -25871, 10, -4 }, { -9312, 10, -4 }, { 1004, 10, -3 }, { 3404, 10, -4 }, { 20458, 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 "0396777E00000001" }, { 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 { 1137233, 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 { 56129, 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 { "10100884 174 18261107487655323330", "10864689 126 18188201096747795403", "117089 54 18410299124915487135", "12218070 45 16558172934625088407", "12342043 65 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fval { 1471118, 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 { 37, 10, 1 } } } } }, data { { 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, 38, 59, 33, 71, 74, 61, 46, 82, 79, 83, 60, 17, 73, 81, 44, 64, 29, 8, 23, 30, 67, 72, 12, 80, 56, 57, 15, 75, 40, 66, 84, 78, 65, 52, 58, 69, 49, 48, 62, 85, 77, 54, 50, 45, 32, 53, 25, 51, 5, 63, 16, 36, 76, 28, 10, 47, 55, 22, 34, 14, 37, 41, 42, 27, 39, 3, 68, 13, 7, 9, 20, 19, 6, 70, 31, 26, 35, 4, 24, 21, 2, 43, 11, 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 { "41", "1 -0.68", "10 0.22", "11 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rings", "6 28 30 31 32 33 34 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }