PC-Compounds ::= { { id { id cid 60185313 }, 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, 67, 68, 69 }, element { f, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 34, 19, 59, 21, 28, 35, 10, 14, 21, 15, 16, 20, 13, 18, 23, 9, 10, 11, 12, 13, 17, 36, 37, 15, 38, 39, 16, 40, 41, 14, 19, 42, 43, 44, 45, 46, 18, 22, 24, 47, 48, 26, 49, 50, 25, 27, 51, 52, 53, 54, 28, 55, 29, 56, 57, 30, 31, 28, 58, 60, 61, 62, 32, 63, 33, 64, 34, 65, 34, 66, 67, 68, 69 }, order { single, single, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 19, below 42, 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, 67, 68, 69 }, conformers { { x { { 71234, 10, -4 }, { -41816, 10, -4 }, { -42239, 10, -4 }, { 19644, 10, -4 }, { -35886, 10, -4 }, { 15729, 10, -4 }, { -20966, 10, -4 }, { -12048, 10, -4 }, { -1219, 10, -3 }, { -26947, 10, -4 }, { -4077, 10, -4 }, { -6585, 10, -4 }, { -23693, 10, -4 }, { -37117, 10, -4 }, { 7097, 10, -4 }, { 8704, 10, -4 }, { -2054, 10, -4 }, { -7889, 10, -4 }, { -47699, 10, -4 }, { 27588, 10, -4 }, { -42945, 10, -4 }, { 11535, 10, -4 }, { -30059, 10, -4 }, { -912, 10, -4 }, { -51758, 10, -4 }, { 39251, 10, -4 }, { 18648, 10, -4 }, { 12492, 10, -4 }, { -58888, 10, -4 }, { 48073, 10, -4 }, { 41235, 10, -4 }, { 58879, 10, -4 }, { 52041, 10, -4 }, { 60863, 10, -4 }, { 12756, 10, -4 }, { -30828, 10, -4 }, { -27516, 10, -4 }, { -10731, 10, -4 }, { 204, 10, -4 }, { -10793, 10, -4 }, { -9878, 10, -4 }, { -40208, 10, -4 }, { 2851, 10, -4 }, { 12841, 10, -4 }, { 12004, 10, -4 }, { 11247, 10, -4 }, { -51191, 10, -4 }, { -56384, 10, -4 }, { 30763, 10, -4 }, { 25643, 10, -4 }, { 16673, 10, -4 }, { -34679, 10, -4 }, { -37659, 10, -4 }, { -24525, 10, -4 }, { -6185, 10, -4 }, { -45572, 10, -4 }, { -59114, 10, -4 }, { 29103, 10, -4 }, { -48646, 10, -4 }, { -65223, 10, -4 }, { -65319, 10, -4 }, { -51821, 10, -4 }, { 46626, 10, -4 }, { 345, 10, -2 }, { 65743, 10, -4 }, { 53597, 10, -4 }, { 4578, 10, -4 }, { 9411, 10, -4 }, { 19931, 10, -4 } }, y { { 2148, 10, -4 }, { -12149, 10, -4 }, { 33406, 10, -4 }, { -49301, 10, -4 }, { 11379, 10, -4 }, { 20439, 10, -4 }, { -22411, 10, -4 }, { 10936, 10, -4 }, { -3724, 10, -4 }, { 1512, 10, -3 }, { 1352, 10, -3 }, { 1981, 10, -3 }, { -9487, 10, -4 }, { -3141, 10, -4 }, { 23914, 10, -4 }, { 19946, 10, -4 }, { -13907, 10, -4 }, { -25412, 10, -4 }, { -9537, 10, -4 }, { 28902, 10, -4 }, { 21399, 10, -4 }, { -14682, 10, -4 }, { -31534, 10, -4 }, { -37421, 10, -4 }, { 1698, 10, -3 }, { 21755, 10, -4 }, { -26618, 10, -4 }, { -37822, 10, -4 }, { 28897, 10, -4 }, { 14451, 10, -4 }, { 22433, 10, -4 }, { 783, 10, -3 }, { 15812, 10, -4 }, { 8511, 10, -4 }, { -60444, 10, -4 }, { 10265, 10, -4 }, { 25907, 10, -4 }, { 17097, 10, -4 }, { 4241, 10, -4 }, { 16778, 10, -4 }, { 30178, 10, -4 }, { -4259, 10, -4 }, { 33965, 10, -4 }, { 23991, 10, -4 }, { 10986, 10, -4 }, { 28483, 10, -4 }, { -19055, 10, -4 }, { -3007, 10, -4 }, { 31805, 10, -4 }, { 38452, 10, -4 }, { -618, 10, -3 }, { -37846, 10, -4 }, { -26016, 10, -4 }, { -37647, 10, -4 }, { -45874, 10, -4 }, { 1234, 10, -3 }, { 9727, 10, -4 }, { -27031, 10, -4 }, { -16247, 10, -4 }, { 33879, 10, -4 }, { 25724, 10, -4 }, { 36287, 10, -4 }, { 13812, 10, -4 }, { 28137, 10, -4 }, { 2135, 10, -4 }, { 1635, 10, -3 }, { -63823, 10, -4 }, { -58362, 10, -4 }, { -68692, 10, -4 } }, z { { -15264, 10, -4 }, { 18884, 10, -4 }, { -3809, 10, -4 }, { -967, 10, -4 }, { 165, 10, -4 }, { 8904, 10, -4 }, { -4224, 10, -4 }, { 8653, 10, -4 }, { 4395, 10, -4 }, { 11309, 10, -4 }, { 21733, 10, -4 }, { -2848, 10, -4 }, { -783, 10, -4 }, { -2711, 10, -4 }, { 20136, 10, -4 }, { -3948, 10, -4 }, { 4167, 10, -4 }, { -1278, 10, -4 }, { 6298, 10, -4 }, { 8279, 10, -4 }, { -6561, 10, -4 }, { 7957, 10, -4 }, { -10851, 10, -4 }, { -3088, 10, -4 }, { -17982, 10, -4 }, { 1986, 10, -4 }, { 6212, 10, -4 }, { 756, 10, -4 }, { -23886, 10, -4 }, { 9951, 10, -4 }, { -11804, 10, -4 }, { 4126, 10, -4 }, { -1763, 10, -3 }, { -9665, 10, -4 }, { -6612, 10, -4 }, { 20341, 10, -4 }, { 13185, 10, -4 }, { 29701, 10, -4 }, { 25691, 10, -4 }, { -12525, 10, -4 }, { -1271, 10, -4 }, { -13125, 10, -4 }, { 18936, 10, -4 }, { 29484, 10, -4 }, { -9331, 10, -4 }, { -10362, 10, -4 }, { 219, 10, -3 }, { 7647, 10, -4 }, { 18396, 10, -4 }, { 3209, 10, -4 }, { 12297, 10, -4 }, { -3221, 10, -4 }, { -16399, 10, -4 }, { -18023, 10, -4 }, { -7315, 10, -4 }, { -2573, 10, -3 }, { -14376, 10, -4 }, { 9169, 10, -4 }, { 24459, 10, -4 }, { -16465, 10, -4 }, { -3216, 10, -3 }, { -27819, 10, -4 }, { 20703, 10, -4 }, { -18138, 10, -4 }, { 1032, 10, -3 }, { -28364, 10, -4 }, { -156, 10, -4 }, { -16832, 10, -4 }, { -7233, 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 "03965AE100000002" }, { 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 { 1008057, 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 { 61071, 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 { "10190108 129 18050860111369197171", "10290309 65 18411709763568451670", "11135926 11 18339929203494628649", 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label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3762, 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 { 2, 47, 48, 3, 15, 12, 32, 36, 28, 42, 14, 38, 46, 19, 50, 51, 25, 40, 23, 8, 17, 43, 4, 27, 20, 30, 5, 10, 37, 35, 24, 22, 29, 45, 52, 18, 16, 34, 9, 41, 11, 44, 21, 49, 26, 33, 13, 6, 39, 7, 31, 1 } } } } }, 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 { "39", "1 -0.19", "10 0.3", "13 -0.33", "14 0.48", "15 0.27", "16 0.27", "18 -0.15", "19 0.28", "2 -0.68", "20 0.41", "21 0.57", "22 -0.15", "23 0.26", "24 -0.15", "25 0.06", "26 -0.14", "27 -0.15", 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bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }